(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide

C19H19ClF2N2O4S — CID 28549971

IUPAC(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(F)ccc3F)C2)cc1Cl
InChIInChI=1S/C19H19ClF2N2O4S/c1-28-18-7-5-14(10-15(18)20)29(26,27)24-8-2-3-12(11-24)19(25)23-17-9-13(21)4-6-16(17)22/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyAOXYAVCTTCETIK-LBPRGKRZSA-N
MW444.89 g/mol
LogP3.67
Rot. Bonds5

About (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide

(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide (PubChem CID 28549971) has the molecular formula C19H19ClF2N2O4S and a molecular weight of 444.89 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
PubChem CID28549971
Molecular FormulaC19H19ClF2N2O4S
Molecular Weight444.89 g/mol
Exact Mass444.07
IUPAC Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(F)ccc3F)C2)cc1Cl
InChIInChI=1S/C19H19ClF2N2O4S/c1-28-18-7-5-14(10-15(18)20)29(26,27)24-8-2-3-12(11-24)19(25)23-17-9-13(21)4-6-16(17)22/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyAOXYAVCTTCETIK-LBPRGKRZSA-N
XLogP3.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28550561
N-(2,5-difluorophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872989
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 124580113
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 126397672
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302720
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 3902982
(3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100671069
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1081686
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 126398428

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide (CID 28549971) is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(F)ccc3F)C2)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide?
The InChIKey is AOXYAVCTTCETIK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClF2N2O4S/c1-28-18-7-5-14(10-15(18)20)29(26,27)24-8-2-3-12(11-24)19(25)23-17-9-13(21)4-6-16(17)22/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,25)/t12-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide?
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide has a molecular weight of 444.89 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 28549971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).