(2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide

C25H30FN3O5S — CID 51071510

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NC2CCC(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H30FN3O5S/c1-34-21-12-4-17(5-13-21)24(30)27-19-8-10-20(11-9-19)28-25(31)23-3-2-16-29(23)35(32,33)22-14-6-18(26)7-15-22/h4-7,12-15,19-20,23H,2-3,8-11,16H2,1H3,(H,27,30)(H,28,31)/t19?,20?,23-/m0/s1
InChIKeyPTPXILVEQBKBJF-XPJNUEMQSA-N
MW503.60 g/mol
LogP2.84
Rot. Bonds7

About (2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 51071510) has the molecular formula C25H30FN3O5S and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
PubChem CID51071510
Molecular FormulaC25H30FN3O5S
Molecular Weight503.60 g/mol
Exact Mass503.19
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NC2CCC(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H30FN3O5S/c1-34-21-12-4-17(5-13-21)24(30)27-19-8-10-20(11-9-19)28-25(31)23-3-2-16-29(23)35(32,33)22-14-6-18(26)7-15-22/h4-7,12-15,19-20,23H,2-3,8-11,16H2,1H3,(H,27,30)(H,28,31)/t19?,20?,23-/m0/s1
InChIKeyPTPXILVEQBKBJF-XPJNUEMQSA-N
XLogP2.84
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46105668
[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394932
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510
N-cyclopropyl-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46596105
(2R)-N-(4-benzamidocyclohexyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide
CID 24717448
1-(4-fluorophenyl)sulfonyl-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 43050515
(2R)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468405
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 1468399
methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92887594
1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide (CID 51071510) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide is COc1ccc(C(=O)NC2CCC(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is PTPXILVEQBKBJF-XPJNUEMQSA-N. The full InChI is InChI=1S/C25H30FN3O5S/c1-34-21-12-4-17(5-13-21)24(30)27-19-8-10-20(11-9-19)28-25(31)23-3-2-16-29(23)35(32,33)22-14-6-18(26)7-15-22/h4-7,12-15,19-20,23H,2-3,8-11,16H2,1H3,(H,27,30)(H,28,31)/t19?,20?,23-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51071510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).