(3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide

C18H25FN2O4S — CID 86301719

IUPAC(3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCN(S(=O)(=O)C3CCCCC3O)C2)ccc1F
InChIInChI=1S/C18H25FN2O4S/c1-12-10-14(6-7-15(12)19)20-18(23)13-8-9-21(11-13)26(24,25)17-5-3-2-4-16(17)22/h6-7,10,13,16-17,22H,2-5,8-9,11H2,1H3,(H,20,23)/t13-,16?,17?/m0/s1
InChIKeyQCWHPGCQQMLNGA-IGEOTXOUSA-N
MW384.47 g/mol
LogP2.03
Rot. Bonds4

About (3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide

(3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 86301719) has the molecular formula C18H25FN2O4S and a molecular weight of 384.47 g/mol. Its IUPAC name is (3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide
PubChem CID86301719
Molecular FormulaC18H25FN2O4S
Molecular Weight384.47 g/mol
Exact Mass384.15
IUPAC Name(3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCN(S(=O)(=O)C3CCCCC3O)C2)ccc1F
InChIInChI=1S/C18H25FN2O4S/c1-12-10-14(6-7-15(12)19)20-18(23)13-8-9-21(11-13)26(24,25)17-5-3-2-4-16(17)22/h6-7,10,13,16-17,22H,2-5,8-9,11H2,1H3,(H,20,23)/t13-,16?,17?/m0/s1
InChIKeyQCWHPGCQQMLNGA-IGEOTXOUSA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-cyclopentylsulfonyl-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 118877225
N-(4-fluoro-3-methylphenyl)-1-[[(3S)-oxolan-3-yl]sulfamoyl]pyrrolidine-3-carboxamide
CID 140703463
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447116
N-(3,4-difluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24639594
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 122535382
(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 129208964
methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate
CID 175459297
1-cyclopropylsulfonyl-N-(3,4-dimethylphenyl)azetidine-3-carboxamide
CID 90513450
(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 126395837
N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 122513394
(3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673036

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide (CID 86301719) is (3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide is Cc1cc(NC(=O)[C@H]2CCN(S(=O)(=O)C3CCCCC3O)C2)ccc1F.
What is the InChIKey of (3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is QCWHPGCQQMLNGA-IGEOTXOUSA-N. The full InChI is InChI=1S/C18H25FN2O4S/c1-12-10-14(6-7-15(12)19)20-18(23)13-8-9-21(11-13)26(24,25)17-5-3-2-4-16(17)22/h6-7,10,13,16-17,22H,2-5,8-9,11H2,1H3,(H,20,23)/t13-,16?,17?/m0/s1.
What are the key properties of (3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide?
(3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 384.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 86301719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).