(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide

C22H22ClFN4O4S — CID 92726834

IUPAC(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide
SMILESCc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(C)c(F)c4)C3)c2)no1
InChIInChI=1S/C22H22ClFN4O4S/c1-13-5-7-17(11-19(13)24)26-22(29)16-4-3-9-28(12-16)33(30,31)20-10-15(6-8-18(20)23)21-25-14(2)32-27-21/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeyROLGFQKMJOHRGW-INIZCTEOSA-N
MW492.96 g/mol
LogP4.19
Rot. Bonds5

About (3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide

(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide (PubChem CID 92726834) has the molecular formula C22H22ClFN4O4S and a molecular weight of 492.96 g/mol. Its IUPAC name is (3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide
PubChem CID92726834
Molecular FormulaC22H22ClFN4O4S
Molecular Weight492.96 g/mol
Exact Mass492.10
IUPAC Name(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide
SMILESCc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(C)c(F)c4)C3)c2)no1
InChIInChI=1S/C22H22ClFN4O4S/c1-13-5-7-17(11-19(13)24)26-22(29)16-4-3-9-28(12-16)33(30,31)20-10-15(6-8-18(20)23)21-25-14(2)32-27-21/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeyROLGFQKMJOHRGW-INIZCTEOSA-N
XLogP4.19
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 92731250
1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 46366060
(3R)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92746169
(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-cyclopentylpiperidine-3-carboxamide
CID 92731225
N-(3-fluoro-4-methylphenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide
CID 53042430
N-(3-fluoro-4-methylphenyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxamide
CID 50828782
1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 50808353
(3S)-N-(2-chloro-4-fluorophenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 92726854
(3R)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-phenylpiperidine-3-carboxamide
CID 92726855
(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(4-methylcyclohexyl)piperidine-3-carboxamide
CID 92731259
(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92731247
(3R)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92731232

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide (CID 92726834) is (3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide is Cc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(C)c(F)c4)C3)c2)no1.
What is the InChIKey of (3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide?
The InChIKey is ROLGFQKMJOHRGW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22ClFN4O4S/c1-13-5-7-17(11-19(13)24)26-22(29)16-4-3-9-28(12-16)33(30,31)20-10-15(6-8-18(20)23)21-25-14(2)32-27-21/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,26,29)/t16-/m0/s1.
What are the key properties of (3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide?
(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide has a molecular weight of 492.96 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92726834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).