1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C23H29N3O5S — CID 50816015

IUPAC1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)C1CCCN1C(=O)c1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C23H29N3O5S/c1-16-9-10-17(2)21(14-16)32(29,30)25-19-7-4-6-18(15-19)23(28)26-12-5-8-20(26)22(27)24-11-13-31-3/h4,6-7,9-10,14-15,20,25H,5,8,11-13H2,1-3H3,(H,24,27)
InChIKeyZVBHHZQVYPMFCS-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.47
Rot. Bonds8

About 1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 50816015) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID50816015
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)C1CCCN1C(=O)c1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C23H29N3O5S/c1-16-9-10-17(2)21(14-16)32(29,30)25-19-7-4-6-18(15-19)23(28)26-12-5-8-20(26)22(27)24-11-13-31-3/h4,6-7,9-10,14-15,20,25H,5,8,11-13H2,1-3H3,(H,24,27)
InChIKeyZVBHHZQVYPMFCS-UHFFFAOYSA-N
XLogP2.47
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.47
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-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 92895046
(2R)-N-[(2S)-butan-2-yl]-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728260
(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-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92728389
1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 50831114
(3R)-N-(2-methoxyethyl)-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729638
(2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92895040
N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50816110
N-cyclopropyl-1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830884
1-[3-(benzenesulfonamido)benzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 50815971
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50830840

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 50816015) is 1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)C1CCCN1C(=O)c1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of 1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZVBHHZQVYPMFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-16-9-10-17(2)21(14-16)32(29,30)25-19-7-4-6-18(15-19)23(28)26-12-5-8-20(26)22(27)24-11-13-31-3/h4,6-7,9-10,14-15,20,25H,5,8,11-13H2,1-3H3,(H,24,27).
What are the key properties of 1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 50816015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).