[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C25H25ClN2O5S2 — CID 2410695

IUPAC[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H25ClN2O5S2/c1-17-9-10-20(16-21(17)26)27-24(29)23(18-6-3-2-4-7-18)33-25(30)19-11-13-28(14-12-19)35(31,32)22-8-5-15-34-22/h2-10,15-16,19,23H,11-14H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyZXIMEBCFNMEPEV-QHCPKHFHSA-N
MW533.07 g/mol
LogP5.03
Rot. Bonds7

About [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2410695) has the molecular formula C25H25ClN2O5S2 and a molecular weight of 533.07 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2410695
Molecular FormulaC25H25ClN2O5S2
Molecular Weight533.07 g/mol
Exact Mass532.09
IUPAC Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H25ClN2O5S2/c1-17-9-10-20(16-21(17)26)27-24(29)23(18-6-3-2-4-7-18)33-25(30)19-11-13-28(14-12-19)35(31,32)22-8-5-15-34-22/h2-10,15-16,19,23H,11-14H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyZXIMEBCFNMEPEV-QHCPKHFHSA-N
XLogP5.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 46697181
ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 28575511
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 46629345
2,2-diphenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108559458
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 135901140
N-(3,5-dimethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7960898
(4-propan-2-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843819

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2410695) is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is Cc1ccc(NC(=O)[C@@H](OC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2)cc1Cl.
What is the InChIKey of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is ZXIMEBCFNMEPEV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25ClN2O5S2/c1-17-9-10-20(16-21(17)26)27-24(29)23(18-6-3-2-4-7-18)33-25(30)19-11-13-28(14-12-19)35(31,32)22-8-5-15-34-22/h2-10,15-16,19,23H,11-14H2,1H3,(H,27,29)/t23-/m0/s1.
What are the key properties of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 533.07 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2410695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).