N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

C23H29N3O4S — CID 108572255

IUPACN-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)cc1C
InChIInChI=1S/C23H29N3O4S/c1-16-9-10-21(13-17(16)2)31(29,30)25-12-11-24-23(28)20-14-22(27)26(15-20)18(3)19-7-5-4-6-8-19/h4-10,13,18,20,25H,11-12,14-15H2,1-3H3,(H,24,28)
InChIKeyGBJHALIPUQSZIP-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.31
Rot. Bonds8

About N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 108572255) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID108572255
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)cc1C
InChIInChI=1S/C23H29N3O4S/c1-16-9-10-21(13-17(16)2)31(29,30)25-12-11-24-23(28)20-14-22(27)26(15-20)18(3)19-7-5-4-6-8-19/h4-10,13,18,20,25H,11-12,14-15H2,1-3H3,(H,24,28)
InChIKeyGBJHALIPUQSZIP-UHFFFAOYSA-N
XLogP2.31
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzenesulfonamido)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108572384
N-[2-(2-methylpropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540941
N-[2-(2-chloropropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108572284
N-(2-aminoethyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119381978
5-oxo-1-(1-phenylethyl)-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113183406
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 33145197
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540900
N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540904
(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 9465248
(3S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 95134283
5-oxo-N-[2-(oxolane-2-carbonylamino)ethyl]-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540911
N-[2-(4-aminophenyl)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 119547411

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (CID 108572255) is N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is Cc1ccc(S(=O)(=O)NCCNC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)cc1C.
What is the InChIKey of N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is GBJHALIPUQSZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-16-9-10-21(13-17(16)2)31(29,30)25-12-11-24-23(28)20-14-22(27)26(15-20)18(3)19-7-5-4-6-8-19/h4-10,13,18,20,25H,11-12,14-15H2,1-3H3,(H,24,28).
What are the key properties of N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108572255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).