1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide

C24H31N3O5S — CID 50831023

IUPAC1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3C(=O)NCCC(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O5S/c1-17(2)14-15-25-23(28)22-5-4-16-27(22)24(29)18-6-8-19(9-7-18)26-33(30,31)21-12-10-20(32-3)11-13-21/h6-13,17,22,26H,4-5,14-16H2,1-3H3,(H,25,28)
InChIKeyXJKSSUZTOQLUKA-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.26
Rot. Bonds9

About 1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide

1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide (PubChem CID 50831023) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
PubChem CID50831023
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3C(=O)NCCC(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O5S/c1-17(2)14-15-25-23(28)22-5-4-16-27(22)24(29)18-6-8-19(9-7-18)26-33(30,31)21-12-10-20(32-3)11-13-21/h6-13,17,22,26H,4-5,14-16H2,1-3H3,(H,25,28)
InChIKeyXJKSSUZTOQLUKA-UHFFFAOYSA-N
XLogP3.26
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92730058
N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide
CID 50831088
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50830840
N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830822
N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46388282
N-butyl-1-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50831007
1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 50826971
(3R)-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-propylpiperidine-3-carboxamide
CID 92729225
1-[4-[(4-methoxybenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50829987
(2R)-1-[4-(benzenesulfonamido)benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 92729981
1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 50829892
(3S)-N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729196

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide (CID 50831023) is 1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3C(=O)NCCC(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is XJKSSUZTOQLUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-17(2)14-15-25-23(28)22-5-4-16-27(22)24(29)18-6-8-19(9-7-18)26-33(30,31)21-12-10-20(32-3)11-13-21/h6-13,17,22,26H,4-5,14-16H2,1-3H3,(H,25,28).
What are the key properties of 1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide?
1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 50831023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).