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

C23H29N3O5S — CID 50830822

IUPACN-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C23H29N3O5S/c1-3-4-14-24-22(27)21-9-6-15-26(21)23(28)17-10-12-18(13-11-17)25-32(29,30)20-8-5-7-19(16-20)31-2/h5,7-8,10-13,16,21,25H,3-4,6,9,14-15H2,1-2H3,(H,24,27)
InChIKeyHDTMQJGLOSRVKA-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.02
Rot. Bonds9

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

N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 50830822) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
PubChem CID50830822
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C23H29N3O5S/c1-3-4-14-24-22(27)21-9-6-15-26(21)23(28)17-10-12-18(13-11-17)25-32(29,30)20-8-5-7-19(16-20)31-2/h5,7-8,10-13,16,21,25H,3-4,6,9,14-15H2,1-2H3,(H,24,27)
InChIKeyHDTMQJGLOSRVKA-UHFFFAOYSA-N
XLogP3.02
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92730058
N-butyl-1-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50831007
N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46388282
N-butyl-1-[4-(methanesulfonamido)benzoyl]pyrrolidine-2-carboxamide
CID 50831051
1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 50831023
(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728373
(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728376
(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
CID 92729968
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50830840
(3S)-N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729196
1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 50831114
(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92728389

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide (CID 50830822) is N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide is CCCCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is HDTMQJGLOSRVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-3-4-14-24-22(27)21-9-6-15-26(21)23(28)17-10-12-18(13-11-17)25-32(29,30)20-8-5-7-19(16-20)31-2/h5,7-8,10-13,16,21,25H,3-4,6,9,14-15H2,1-2H3,(H,24,27).
What are the key properties of N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50830822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).