3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide

C27H31N3O6S2 — CID 43910285

IUPAC3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C27H31N3O6S2/c1-18-13-19(2)15-22(14-18)29-37(32,33)26-16-21(8-7-20(26)3)27(31)28-24-17-23(9-10-25(24)36-4)38(34,35)30-11-5-6-12-30/h7-10,13-17,29H,5-6,11-12H2,1-4H3,(H,28,31)
InChIKeyKHGRRGGVMJIGIM-UHFFFAOYSA-N
MW557.69 g/mol
LogP4.46
Rot. Bonds8

About 3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide

3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide (PubChem CID 43910285) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide
PubChem CID43910285
Molecular FormulaC27H31N3O6S2
Molecular Weight557.69 g/mol
Exact Mass557.17
IUPAC Name3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C27H31N3O6S2/c1-18-13-19(2)15-22(14-18)29-37(32,33)26-16-21(8-7-20(26)3)27(31)28-24-17-23(9-10-25(24)36-4)38(34,35)30-11-5-6-12-30/h7-10,13-17,29H,5-6,11-12H2,1-4H3,(H,28,31)
InChIKeyKHGRRGGVMJIGIM-UHFFFAOYSA-N
XLogP4.46
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 4849595
N-(2-methoxy-5-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2684884
N-(2,5-dimethoxyphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059853
3-(benzenesulfonamido)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46771385
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
3-[ethyl(phenyl)sulfamoyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylbenzamide
CID 4849587
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide
CID 4001092
2-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-methylbenzamide
CID 9046765
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 26065836
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide
CID 3963997
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 5187446

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide?
The IUPAC name of 3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide (CID 43910285) is 3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide?
The InChIKey is KHGRRGGVMJIGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S2/c1-18-13-19(2)15-22(14-18)29-37(32,33)26-16-21(8-7-20(26)3)27(31)28-24-17-23(9-10-25(24)36-4)38(34,35)30-11-5-6-12-30/h7-10,13-17,29H,5-6,11-12H2,1-4H3,(H,28,31).
What are the key properties of 3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide?
3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide has a molecular weight of 557.69 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylbenzamide is sourced from PubChem (CID 43910285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).