4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone

C72H74ClN9O9S — CID 161119010

IUPAC4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cn4cnc5ccccc54)cc3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC1)CO2
InChIInChI=1S/C28H28N4O2.C24H23ClN2O3.C20H23N3O4S/c29-16-21-7-10-26-23(15-21)28(18-34-26)11-13-31(14-12-28)27(33)22-8-5-20(6-9-22)17-32-19-30-24-3-1-2-4-25(24)32;25-18-4-2-17(3-5-18)20-7-8-22(30-20)23(28)27-11-9-24(10-12-27)15-29-21-6-1-16(14-26)13-19(21)24;21-12-14-1-6-18-17(11-14)20(13-27-18)7-9-23(10-8-20)19(24)15-2-4-16(5-3-15)28(22,25)26/h1-10,15,19H,11-14,16-18,29H2;1-8,13H,9-12,14-15,26H2;1-6,11H,7-10,12-13,21H2,(H2,22,25,26)
InChIKeyUKRWHQQCQKVXCS-UHFFFAOYSA-N
MW1276.96 g/mol
LogP10.09
Rot. Bonds10

About 4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone

4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone (PubChem CID 161119010) has the molecular formula C72H74ClN9O9S and a molecular weight of 1276.96 g/mol. Its IUPAC name is 4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone
PubChem CID161119010
Molecular FormulaC72H74ClN9O9S
Molecular Weight1276.96 g/mol
Exact Mass1275.50
IUPAC Name4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cn4cnc5ccccc54)cc3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC1)CO2
InChIInChI=1S/C28H28N4O2.C24H23ClN2O3.C20H23N3O4S/c29-16-21-7-10-26-23(15-21)28(18-34-26)11-13-31(14-12-28)27(33)22-8-5-20(6-9-22)17-32-19-30-24-3-1-2-4-25(24)32;25-18-4-2-17(3-5-18)20-7-8-22(30-20)23(28)27-11-9-24(10-12-27)15-29-21-6-1-16(14-26)13-19(21)24;21-12-14-1-6-18-17(11-14)20(13-27-18)7-9-23(10-8-20)19(24)15-2-4-16(5-3-15)28(22,25)26/h1-10,15,19H,11-14,16-18,29H2;1-8,13H,9-12,14-15,26H2;1-6,11H,7-10,12-13,21H2,(H2,22,25,26)
InChIKeyUKRWHQQCQKVXCS-UHFFFAOYSA-N
XLogP10.09
TPSA257.80 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.96
LogP ≤ 510.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone with MolForge

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Related Compounds

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-chloro-1-benzofuran-2-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 160675440

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone?
The IUPAC name of 4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone (CID 161119010) is 4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone.
What is the SMILES notation for 4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone?
The canonical SMILES for 4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone is NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cn4cnc5ccccc54)cc3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC1)CO2.
What is the InChIKey of 4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone?
The InChIKey is UKRWHQQCQKVXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2.C24H23ClN2O3.C20H23N3O4S/c29-16-21-7-10-26-23(15-21)28(18-34-26)11-13-31(14-12-28)27(33)22-8-5-20(6-9-22)17-32-19-30-24-3-1-2-4-25(24)32;25-18-4-2-17(3-5-18)20-7-8-22(30-20)23(28)27-11-9-24(10-12-27)15-29-21-6-1-16(14-26)13-19(21)24;21-12-14-1-6-18-17(11-14)20(13-27-18)7-9-23(10-8-20)19(24)15-2-4-16(5-3-15)28(22,25)26/h1-10,15,19H,11-14,16-18,29H2;1-8,13H,9-12,14-15,26H2;1-6,11H,7-10,12-13,21H2,(H2,22,25,26).
What are the key properties of 4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone?
4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone has a molecular weight of 1276.96 g/mol, XLogP of 10.09, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzenesulfonamide;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(benzimidazol-1-ylmethyl)phenyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(4-chlorophenyl)furan-2-yl]methanone is sourced from PubChem (CID 161119010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).