2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide

C31H32ClFN4O5S — CID 166353200

IUPAC2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCOc1cccc(C2CCCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4c(C)n(C)n(-c5ccccc5)c4=O)c3)C2)c1F
InChIInChI=1S/C31H32ClFN4O5S/c1-20-29(31(39)37(34(20)2)23-11-6-5-7-12-23)35(3)43(40,41)27-18-21(15-16-25(27)32)30(38)36-17-9-10-22(19-36)24-13-8-14-26(42-4)28(24)33/h5-8,11-16,18,22H,9-10,17,19H2,1-4H3
InChIKeyPIBUJSNOECQXSP-UHFFFAOYSA-N
MW627.14 g/mol
LogP5.13
Rot. Bonds7

About 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide

2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide (PubChem CID 166353200) has the molecular formula C31H32ClFN4O5S and a molecular weight of 627.14 g/mol. Its IUPAC name is 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
PubChem CID166353200
Molecular FormulaC31H32ClFN4O5S
Molecular Weight627.14 g/mol
Exact Mass626.18
IUPAC Name2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCOc1cccc(C2CCCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4c(C)n(C)n(-c5ccccc5)c4=O)c3)C2)c1F
InChIInChI=1S/C31H32ClFN4O5S/c1-20-29(31(39)37(34(20)2)23-11-6-5-7-12-23)35(3)43(40,41)27-18-21(15-16-25(27)32)30(38)36-17-9-10-22(19-36)24-13-8-14-26(42-4)28(24)33/h5-8,11-16,18,22H,9-10,17,19H2,1-4H3
InChIKeyPIBUJSNOECQXSP-UHFFFAOYSA-N
XLogP5.13
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2335903
2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide
CID 166347674
ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate
CID 42908677
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 166345956
2-chloro-N-(2-methoxyphenyl)-5-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 55347642
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
2-methoxy-N,N-dimethyl-5-(3-phenylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 60605685
2-chloro-N-methoxy-N-methyl-5-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide
CID 39580688
ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate
CID 46418772
2-chloro-N-methoxy-N-methyl-5-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 56533013
N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2080635
2-chloro-N,N-dimethyl-5-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 56532831

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide (CID 166353200) is 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide is COc1cccc(C2CCCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4c(C)n(C)n(-c5ccccc5)c4=O)c3)C2)c1F.
What is the InChIKey of 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide?
The InChIKey is PIBUJSNOECQXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O5S/c1-20-29(31(39)37(34(20)2)23-11-6-5-7-12-23)35(3)43(40,41)27-18-21(15-16-25(27)32)30(38)36-17-9-10-22(19-36)24-13-8-14-26(42-4)28(24)33/h5-8,11-16,18,22H,9-10,17,19H2,1-4H3.
What are the key properties of 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide?
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide has a molecular weight of 627.14 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 166353200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).