(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide

C24H30FN3O5S — CID 40947216

IUPAC(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)cc1
InChIInChI=1S/C24H30FN3O5S/c1-16(2)22(24(30)26-19-8-10-20(33-3)11-9-19)27-23(29)17-5-4-14-28(15-17)34(31,32)21-12-6-18(25)7-13-21/h6-13,16-17,22H,4-5,14-15H2,1-3H3,(H,26,30)(H,27,29)/t17-,22-/m0/s1
InChIKeyVQHFKYRWPWOQLY-JTSKRJEESA-N
MW491.59 g/mol
LogP3.01
Rot. Bonds8

About (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide

(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide (PubChem CID 40947216) has the molecular formula C24H30FN3O5S and a molecular weight of 491.59 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide
PubChem CID40947216
Molecular FormulaC24H30FN3O5S
Molecular Weight491.59 g/mol
Exact Mass491.19
IUPAC Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)cc1
InChIInChI=1S/C24H30FN3O5S/c1-16(2)22(24(30)26-19-8-10-20(33-3)11-9-19)27-23(29)17-5-4-14-28(15-17)34(31,32)21-12-6-18(25)7-13-21/h6-13,16-17,22H,4-5,14-15H2,1-3H3,(H,26,30)(H,27,29)/t17-,22-/m0/s1
InChIKeyVQHFKYRWPWOQLY-JTSKRJEESA-N
XLogP3.01
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(2R)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 97263010
(3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 40961230
1-(4-fluorophenyl)sulfonyl-N-[4-(2-methylpropanoylamino)phenyl]piperidine-3-carboxamide
CID 55406646
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 51523407
1-(4-fluorophenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 133168255
N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 92509088
N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 73401775
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
N-[1-(2,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43012696
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 40921449
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 40917737

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide (CID 40947216) is (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide is COc1ccc(NC(=O)[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)cc1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide?
The InChIKey is VQHFKYRWPWOQLY-JTSKRJEESA-N. The full InChI is InChI=1S/C24H30FN3O5S/c1-16(2)22(24(30)26-19-8-10-20(33-3)11-9-19)27-23(29)17-5-4-14-28(15-17)34(31,32)21-12-6-18(25)7-13-21/h6-13,16-17,22H,4-5,14-15H2,1-3H3,(H,26,30)(H,27,29)/t17-,22-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 40947216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).