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

C25H24ClFN2O5S — CID 100671069

IUPAC(3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccccc1Oc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H24ClFN2O5S/c1-33-23-6-2-3-7-24(23)34-22-13-8-18(26)15-21(22)28-25(30)17-5-4-14-29(16-17)35(31,32)20-11-9-19(27)10-12-20/h2-3,6-13,15,17H,4-5,14,16H2,1H3,(H,28,30)/t17-/m0/s1
InChIKeyYADJCYUYMWOVMJ-KRWDZBQOSA-N
MW518.99 g/mol
LogP5.32
Rot. Bonds7

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

(3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100671069) has the molecular formula C25H24ClFN2O5S and a molecular weight of 518.99 g/mol. Its IUPAC name is (3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100671069
Molecular FormulaC25H24ClFN2O5S
Molecular Weight518.99 g/mol
Exact Mass518.11
IUPAC Name(3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccccc1Oc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H24ClFN2O5S/c1-33-23-6-2-3-7-24(23)34-22-13-8-18(26)15-21(22)28-25(30)17-5-4-14-29(16-17)35(31,32)20-11-9-19(27)10-12-20/h2-3,6-13,15,17H,4-5,14,16H2,1H3,(H,28,30)/t17-/m0/s1
InChIKeyYADJCYUYMWOVMJ-KRWDZBQOSA-N
XLogP5.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.99
LogP ≤ 55.32
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
1-(4-bromophenyl)sulfonyl-N-(5-chloro-2-methoxyphenyl)piperidine-3-carboxamide
CID 5221432
N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189573
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
(3S)-N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9272798
N-(2,5-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 4018187
(3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100666999
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28549971
(3R)-N-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690986
N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 3746097
(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28550561
(2R)-N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468417

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 100671069) is (3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is COc1ccccc1Oc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is YADJCYUYMWOVMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24ClFN2O5S/c1-33-23-6-2-3-7-24(23)34-22-13-8-18(26)15-21(22)28-25(30)17-5-4-14-29(16-17)35(31,32)20-11-9-19(27)10-12-20/h2-3,6-13,15,17H,4-5,14,16H2,1H3,(H,28,30)/t17-/m0/s1.
What are the key properties of (3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 518.99 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100671069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).