3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine

C111H143F9N36O8S4 — CID 159044584

About 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine

3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine (PubChem CID 159044584) has the molecular formula C111H143F9N36O8S4 and a molecular weight of 2408.86 g/mol. Its IUPAC name is 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine
• PubChem CID: 159044584
• Molecular Formula: C111H143F9N36O8S4
• Molecular Weight: 2408.86 g/mol
• Exact Mass: 2407.06
• IUPAC Name: 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine
• SMILES: C=C(N)N1CCC2(CC1)CCN(c1ccc(C)c(S(N)(=O)=O)c1-c1nn[nH]n1)CC2.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CN(CC4CCNC4)C3)cc2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CN(CCCCN)C3)cc2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC(CN)CC2)c1-c1nn[nH]n1.Cc1ccc(C2CCC(N)CC2)c(C2=NN=NC2)c1CN.Cc1ccc(C2CCC(N)CC2)c(C2=NN=NC2)c1CN
• InChI: InChI=1S/C23H25F3N6O2S.C22H25F3N6O2S.C19H28N8O2S.2C16H23N5.C15H19F3N6O2S/c1-35(33,34)21-19(23(24,25)26)7-6-18(20(21)22-28-30-31-29-22)16-4-2-15(3-5-16)17-12-32(13-17)11-14-8-9-27-10-14;1-34(32,33)20-18(22(23,24)25)9-8-17(19(20)21-27-29-30-28-21)15-6-4-14(5-7-15)16-12-31(13-16)11-3-2-10-26;1-13-3-4-15(16(17(13)30(21,28)29)18-22-24-25-23-18)27-11-7-19(8-12-27)5-9-26(10-6-19)14(2)20;2*1-10-2-7-13(11-3-5-12(18)6-4-11)16(14(10)8-17)15-9-19-21-20-15;1-27(25,26)13-10(15(16,17)18)2-3-11(12(13)14-20-22-23-21-14)24-6-4-9(8-19)5-7-24/h2-7,14,17,27H,8-13H2,1H3,(H,28,29,30,31);4-9,16H,2-3,10-13,26H2,1H3,(H,27,28,29,30);3-4H,2,5-12,20H2,1H3,(H2,21,28,29)(H,22,23,24,25);2*2,7,11-12H,3-6,8-9,17-18H2,1H3;2-3,9H,4-8,19H2,1H3,(H,20,21,22,23)
• InChIKey: JWMLPYZEDLXGSM-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 664.95 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2408.86
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?

The IUPAC name of 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine (CID 159044584) is 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine.

What is the SMILES notation for 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?

The canonical SMILES for 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine is C=C(N)N1CCC2(CC1)CCN(c1ccc(C)c(S(N)(=O)=O)c1-c1nn[nH]n1)CC2.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CN(CC4CCNC4)C3)cc2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CN(CCCCN)C3)cc2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC(CN)CC2)c1-c1nn[nH]n1.Cc1ccc(C2CCC(N)CC2)c(C2=NN=NC2)c1CN.Cc1ccc(C2CCC(N)CC2)c(C2=NN=NC2)c1CN.

What is the InChIKey of 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?

The InChIKey is JWMLPYZEDLXGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2S.C22H25F3N6O2S.C19H28N8O2S.2C16H23N5.C15H19F3N6O2S/c1-35(33,34)21-19(23(24,25)26)7-6-18(20(21)22-28-30-31-29-22)16-4-2-15(3-5-16)17-12-32(13-17)11-14-8-9-27-10-14;1-34(32,33)20-18(22(23,24)25)9-8-17(19(20)21-27-29-30-28-21)15-6-4-14(5-7-15)16-12-31(13-16)11-3-2-10-26;1-13-3-4-15(16(17(13)30(21,28)29)18-22-24-25-23-18)27-11-7-19(8-12-27)5-9-26(10-6-19)14(2)20;2*1-10-2-7-13(11-3-5-12(18)6-4-11)16(14(10)8-17)15-9-19-21-20-15;1-27(25,26)13-10(15(16,17)18)2-3-11(12(13)14-20-22-23-21-14)24-6-4-9(8-19)5-7-24/h2-7,14,17,27H,8-13H2,1H3,(H,28,29,30,31);4-9,16H,2-3,10-13,26H2,1H3,(H,27,28,29,30);3-4H,2,5-12,20H2,1H3,(H2,21,28,29)(H,22,23,24,25);2*2,7,11-12H,3-6,8-9,17-18H2,1H3;2-3,9H,4-8,19H2,1H3,(H,20,21,22,23).

What are the key properties of 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?

3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine has a molecular weight of 2408.86 g/mol, XLogP of 13.67, 28 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1-aminoethenyl)-3,9-diazaspiro[5.5]undecan-9-yl]-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(4-[3-(aminomethyl)-4-methyl-2-(4H-triazol-5-yl)phenyl]cyclohexan-1-amine);5-[2-methylsulfonyl-6-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]phenyl]-3-(trifluoromethyl)phenyl]-2H-tetrazole;4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]butan-1-amine;[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 159044584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).