(2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide

C26H25F3N4O5S — CID 139524558

IUPAC(2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
SMILESO=C(Nc1ccc(O)cc1)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25F3N4O5S/c27-26(28,29)17-4-6-18(7-5-17)30-24(35)23-3-1-2-16-33(23)39(37,38)22-14-10-20(11-15-22)32-25(36)31-19-8-12-21(34)13-9-19/h4-15,23,34H,1-3,16H2,(H,30,35)(H2,31,32,36)/t23-/m0/s1
InChIKeyLIGNECLBVHMPME-QHCPKHFHSA-N
MW562.57 g/mol
LogP5.24
Rot. Bonds6

About (2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide

(2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide (PubChem CID 139524558) has the molecular formula C26H25F3N4O5S and a molecular weight of 562.57 g/mol. Its IUPAC name is (2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
PubChem CID139524558
Molecular FormulaC26H25F3N4O5S
Molecular Weight562.57 g/mol
Exact Mass562.15
IUPAC Name(2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
SMILESO=C(Nc1ccc(O)cc1)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25F3N4O5S/c27-26(28,29)17-4-6-18(7-5-17)30-24(35)23-3-1-2-16-33(23)39(37,38)22-14-10-20(11-15-22)32-25(36)31-19-8-12-21(34)13-9-19/h4-15,23,34H,1-3,16H2,(H,30,35)(H2,31,32,36)/t23-/m0/s1
InChIKeyLIGNECLBVHMPME-QHCPKHFHSA-N
XLogP5.24
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
1-(benzenesulfonyl)-N-(4-tert-butylphenyl)piperidine-2-carboxamide
CID 2928504
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138
(2R)-N-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865501
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
(2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 166725245
(2S)-1-(benzenesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-2-carboxamide
CID 2648500
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 110860923
1-(4-bromophenyl)sulfonyl-N-phenylpiperidine-2-carboxamide
CID 24604772
(2R)-1-(4-chlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 1487039

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide (CID 139524558) is (2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide is O=C(Nc1ccc(O)cc1)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide?
The InChIKey is LIGNECLBVHMPME-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25F3N4O5S/c27-26(28,29)17-4-6-18(7-5-17)30-24(35)23-3-1-2-16-33(23)39(37,38)22-14-10-20(11-15-22)32-25(36)31-19-8-12-21(34)13-9-19/h4-15,23,34H,1-3,16H2,(H,30,35)(H2,31,32,36)/t23-/m0/s1.
What are the key properties of (2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide?
(2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide has a molecular weight of 562.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 139524558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).