(3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C26H27ClN2O5S — CID 100666999

IUPAC(3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C26H27ClN2O5S/c1-18-5-12-23(13-6-18)35(31,32)29-15-3-4-19(17-29)26(30)28-24-16-20(27)7-14-25(24)34-22-10-8-21(33-2)9-11-22/h5-14,16,19H,3-4,15,17H2,1-2H3,(H,28,30)/t19-/m1/s1
InChIKeyXUGSHFMPTIROMQ-LJQANCHMSA-N
MW515.03 g/mol
LogP5.49
Rot. Bonds7

About (3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100666999) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is (3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100666999
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Name(3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C26H27ClN2O5S/c1-18-5-12-23(13-6-18)35(31,32)29-15-3-4-19(17-29)26(30)28-24-16-20(27)7-14-25(24)34-22-10-8-21(33-2)9-11-22/h5-14,16,19H,3-4,15,17H2,1-2H3,(H,28,30)/t19-/m1/s1
InChIKeyXUGSHFMPTIROMQ-LJQANCHMSA-N
XLogP5.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide
CID 100662079
N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189573
(3R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078448
N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151849
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156324
1-(4-bromophenyl)sulfonyl-N-(5-chloro-2-methoxyphenyl)piperidine-3-carboxamide
CID 5221432
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168030
(3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100671069
N-(2-fluoro-4-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414147
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
N-(5-bromo-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55906809

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 100666999) is (3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of (3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is XUGSHFMPTIROMQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-18-5-12-23(13-6-18)35(31,32)29-15-3-4-19(17-29)26(30)28-24-16-20(27)7-14-25(24)34-22-10-8-21(33-2)9-11-22/h5-14,16,19H,3-4,15,17H2,1-2H3,(H,28,30)/t19-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 515.03 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100666999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).