2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide

C26H29N3O6S2 — CID 46771335

IUPAC2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H29N3O6S2/c1-35-25-15-14-21(37(33,34)28-16-8-9-17-28)18-23(25)27-26(30)22-12-6-7-13-24(22)29(36(2,31)32)19-20-10-4-3-5-11-20/h3-7,10-15,18H,8-9,16-17,19H2,1-2H3,(H,27,30)
InChIKeyUJLNIVCLFAZNDU-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.70
Rot. Bonds9

About 2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide

2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide (PubChem CID 46771335) has the molecular formula C26H29N3O6S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
PubChem CID46771335
Molecular FormulaC26H29N3O6S2
Molecular Weight543.67 g/mol
Exact Mass543.15
IUPAC Name2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H29N3O6S2/c1-35-25-15-14-21(37(33,34)28-16-8-9-17-28)18-23(25)27-26(30)22-12-6-7-13-24(22)29(36(2,31)32)19-20-10-4-3-5-11-20/h3-7,10-15,18H,8-9,16-17,19H2,1-2H3,(H,27,30)
InChIKeyUJLNIVCLFAZNDU-UHFFFAOYSA-N
XLogP3.70
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46772784
2-iodo-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 38020238
2-(2-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30219518
2-fluoro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4799979
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 1107755
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 99954310
2-(2-ethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30219303
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-methylsulfanylbenzamide
CID 8746944
2-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-methylbenzamide
CID 9046765
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)benzamide
CID 17312901
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30224711
5-(benzenesulfonamido)-2-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 46770117

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide (CID 46771335) is 2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is UJLNIVCLFAZNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S2/c1-35-25-15-14-21(37(33,34)28-16-8-9-17-28)18-23(25)27-26(30)22-12-6-7-13-24(22)29(36(2,31)32)19-20-10-4-3-5-11-20/h3-7,10-15,18H,8-9,16-17,19H2,1-2H3,(H,27,30).
What are the key properties of 2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 543.67 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methylsulfonyl)amino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 46771335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).