4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide

C26H29N3O7S2 — CID 43876196

IUPAC4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3OC)cc2)cc1
InChIInChI=1S/C26H29N3O7S2/c1-28(37(31,32)22-12-10-21(35-2)11-13-22)20-8-6-19(7-9-20)26(30)27-24-18-23(14-15-25(24)36-3)38(33,34)29-16-4-5-17-29/h6-15,18H,4-5,16-17H2,1-3H3,(H,27,30)
InChIKeyAYIXFVCEDLZFQW-UHFFFAOYSA-N
MW559.67 g/mol
LogP3.57
Rot. Bonds9

About 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide

4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide (PubChem CID 43876196) has the molecular formula C26H29N3O7S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
PubChem CID43876196
Molecular FormulaC26H29N3O7S2
Molecular Weight559.67 g/mol
Exact Mass559.14
IUPAC Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3OC)cc2)cc1
InChIInChI=1S/C26H29N3O7S2/c1-28(37(31,32)22-12-10-21(35-2)11-13-22)20-8-6-19(7-9-20)26(30)27-24-18-23(14-15-25(24)36-3)38(33,34)29-16-4-5-17-29/h6-15,18H,4-5,16-17H2,1-3H3,(H,27,30)
InChIKeyAYIXFVCEDLZFQW-UHFFFAOYSA-N
XLogP3.57
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide
CID 3963997
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2979059
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 100635331
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 26065836
3-(dimethylamino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7892910
4-[(2-methoxyphenyl)-methylsulfamoyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4846894
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 9098514
2-(4-methoxyphenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92678134
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 5187446
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 4849595

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide (CID 43876196) is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide is COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3OC)cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is AYIXFVCEDLZFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7S2/c1-28(37(31,32)22-12-10-21(35-2)11-13-22)20-8-6-19(7-9-20)26(30)27-24-18-23(14-15-25(24)36-3)38(33,34)29-16-4-5-17-29/h6-15,18H,4-5,16-17H2,1-3H3,(H,27,30).
What are the key properties of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 559.67 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 43876196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).