3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine

C114H113N41O14S13 — CID 161312546

About 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine

3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine (PubChem CID 161312546) has the molecular formula C114H113N41O14S13 and a molecular weight of 2698.30 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 161312546
• Molecular Formula: C114H113N41O14S13
• Molecular Weight: 2698.30 g/mol
• Exact Mass: 2695.58
• IUPAC Name: 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine
• SMILES: CC(=O)CCc1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC(=O)CCc1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC(C)(C)Cc1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(C)(=O)=O.CCCCCCc1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.CS(=O)(=O)c1c(CC2CCC2)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1.Cc1ncc(-c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)s1
• InChI: InChI=1S/C20H23N7O2S2.C20H20N6O2S2.C20H22N6O2S2.C18H14N8O2S3.2C18H17N7O3S2/c1-2-3-4-5-7-12-10-11-13(14-8-6-9-15-17(14)23-20(21)30-15)16(18(12)31(22,28)29)19-24-26-27-25-19;1-30(27,28)18-12(10-11-4-2-5-11)8-9-13(16(18)19-23-25-26-24-19)14-6-3-7-15-17(14)22-20(21)29-15;1-20(2,3)10-11-8-9-12(13-6-5-7-14-16(13)22-19(21)29-14)15(17(11)30(4,27)28)18-23-25-26-24-18;1-8-21-7-13(29-8)11-6-5-9(10-3-2-4-12-15(10)22-18(19)30-12)14(16(11)31(20,27)28)17-23-25-26-24-17;2*1-9(26)5-6-10-7-8-11(12-3-2-4-13-15(12)21-18(19)29-13)14(16(10)30(20,27)28)17-22-24-25-23-17/h6,8-11H,2-5,7H2,1H3,(H2,21,23)(H2,22,28,29)(H,24,25,26,27);3,6-9,11H,2,4-5,10H2,1H3,(H2,21,22)(H,23,24,25,26);5-9H,10H2,1-4H3,(H2,21,22)(H,23,24,25,26);2-7H,1H3,(H2,19,22)(H2,20,27,28)(H,23,24,25,26);2*2-4,7-8H,5-6H2,1H3,(H2,19,21)(H2,20,27,28)(H,22,23,24,25)
• InChIKey: VJBRIGXNZMJHIC-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 916.17 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 52
• Rotatable Bonds: 33
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2698.30
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine?

The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine (CID 161312546) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine is CC(=O)CCc1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC(=O)CCc1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC(C)(C)Cc1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(C)(=O)=O.CCCCCCc1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.CS(=O)(=O)c1c(CC2CCC2)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1.Cc1ncc(-c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)s1.

What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine?

The InChIKey is VJBRIGXNZMJHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S2.C20H20N6O2S2.C20H22N6O2S2.C18H14N8O2S3.2C18H17N7O3S2/c1-2-3-4-5-7-12-10-11-13(14-8-6-9-15-17(14)23-20(21)30-15)16(18(12)31(22,28)29)19-24-26-27-25-19;1-30(27,28)18-12(10-11-4-2-5-11)8-9-13(16(18)19-23-25-26-24-19)14-6-3-7-15-17(14)22-20(21)29-15;1-20(2,3)10-11-8-9-12(13-6-5-7-14-16(13)22-19(21)29-14)15(17(11)30(4,27)28)18-23-25-26-24-18;1-8-21-7-13(29-8)11-6-5-9(10-3-2-4-12-15(10)22-18(19)30-12)14(16(11)31(20,27)28)17-23-25-26-24-17;2*1-9(26)5-6-10-7-8-11(12-3-2-4-13-15(12)21-18(19)29-13)14(16(10)30(20,27)28)17-22-24-25-23-17/h6,8-11H,2-5,7H2,1H3,(H2,21,23)(H2,22,28,29)(H,24,25,26,27);3,6-9,11H,2,4-5,10H2,1H3,(H2,21,22)(H,23,24,25,26);5-9H,10H2,1-4H3,(H2,21,22)(H,23,24,25,26);2-7H,1H3,(H2,19,22)(H2,20,27,28)(H,23,24,25,26);2*2-4,7-8H,5-6H2,1H3,(H2,19,21)(H2,20,27,28)(H,22,23,24,25).

What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine?

3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 2698.30 g/mol, XLogP of 17.28, 33 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;bis(3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-oxobutyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide);4-[4-(cyclobutylmethyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;4-[4-(2,2-dimethylpropyl)-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 161312546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).