(3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide

C25H25ClN2O5S — CID 100662079

IUPAC(3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide
SMILESCOc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C25H25ClN2O5S/c1-32-20-10-12-21(13-11-20)33-24-14-9-19(26)16-23(24)27-25(29)18-6-5-15-28(17-18)34(30,31)22-7-3-2-4-8-22/h2-4,7-14,16,18H,5-6,15,17H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyFUMNIWDYEWQATL-SFHVURJKSA-N
MW501.00 g/mol
LogP5.18
Rot. Bonds7

About (3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide (PubChem CID 100662079) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide
PubChem CID100662079
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide
SMILESCOc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C25H25ClN2O5S/c1-32-20-10-12-21(13-11-20)33-24-14-9-19(26)16-23(24)27-25(29)18-6-5-15-28(17-18)34(30,31)22-7-3-2-4-8-22/h2-4,7-14,16,18H,5-6,15,17H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyFUMNIWDYEWQATL-SFHVURJKSA-N
XLogP5.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.00
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100666999
N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189573
(3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100671069
(3S)-1-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 7379045
1-(4-bromophenyl)sulfonyl-N-(5-chloro-2-methoxyphenyl)piperidine-3-carboxamide
CID 5221432
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863410
1-(benzenesulfonyl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 2985320
1-(benzenesulfonyl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 2991035
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
N-(5-bromo-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55906809
N-(2-chloro-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 24685730
(3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641505

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide (CID 100662079) is (3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide is COc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide?
The InChIKey is FUMNIWDYEWQATL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-32-20-10-12-21(13-11-20)33-24-14-9-19(26)16-23(24)27-25(29)18-6-5-15-28(17-18)34(30,31)22-7-3-2-4-8-22/h2-4,7-14,16,18H,5-6,15,17H2,1H3,(H,27,29)/t18-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide has a molecular weight of 501.00 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 100662079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).