N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide

C31H35N3O6S2 — CID 10211010

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide
SMILESCOc1ccc(OC)c(-c2ccc(S(=O)(=O)N(CCc3ccccc3OC)CC(=O)NCc3ccc(CN)cc3)s2)c1
InChIInChI=1S/C31H35N3O6S2/c1-38-25-12-13-28(40-3)26(18-25)29-14-15-31(41-29)42(36,37)34(17-16-24-6-4-5-7-27(24)39-2)21-30(35)33-20-23-10-8-22(19-32)9-11-23/h4-15,18H,16-17,19-21,32H2,1-3H3,(H,33,35)
InChIKeyOWOFFQDWLBLPSV-UHFFFAOYSA-N
MW609.77 g/mol
LogP4.45
Rot. Bonds14

About N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide

N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide (PubChem CID 10211010) has the molecular formula C31H35N3O6S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide
PubChem CID10211010
Molecular FormulaC31H35N3O6S2
Molecular Weight609.77 g/mol
Exact Mass609.20
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide
SMILESCOc1ccc(OC)c(-c2ccc(S(=O)(=O)N(CCc3ccccc3OC)CC(=O)NCc3ccc(CN)cc3)s2)c1
InChIInChI=1S/C31H35N3O6S2/c1-38-25-12-13-28(40-3)26(18-25)29-14-15-31(41-29)42(36,37)34(17-16-24-6-4-5-7-27(24)39-2)21-30(35)33-20-23-10-8-22(19-32)9-11-23/h4-15,18H,16-17,19-21,32H2,1-3H3,(H,33,35)
InChIKeyOWOFFQDWLBLPSV-UHFFFAOYSA-N
XLogP4.45
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.77
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide
CID 21130127
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide
CID 21130120
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1119955
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(naphthalen-1-ylmethyl)acetamide
CID 100791189
N-benzyl-2-[2-(3-methoxyphenyl)ethyl-methylsulfonylamino]acetamide
CID 113152206
2-[2-(aminomethyl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 43822964
2-[2-(2-fluorophenyl)ethyl-methylsulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 113151927
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide
CID 10231892
2-[benzenesulfonyl(ethyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 45372008
N-benzyl-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1102401
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1294275
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 978493

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide (CID 10211010) is N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide is COc1ccc(OC)c(-c2ccc(S(=O)(=O)N(CCc3ccccc3OC)CC(=O)NCc3ccc(CN)cc3)s2)c1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide?
The InChIKey is OWOFFQDWLBLPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6S2/c1-38-25-12-13-28(40-3)26(18-25)29-14-15-31(41-29)42(36,37)34(17-16-24-6-4-5-7-27(24)39-2)21-30(35)33-20-23-10-8-22(19-32)9-11-23/h4-15,18H,16-17,19-21,32H2,1-3H3,(H,33,35).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide has a molecular weight of 609.77 g/mol, XLogP of 4.45, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide is sourced from PubChem (CID 10211010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).