3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

C29H27Cl2FN4O4S — CID 166347615

IUPAC3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESCc1c(NS(=O)(=O)c2cc(C(=O)NC3c4cccc(F)c4CCC3C)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27Cl2FN4O4S/c1-16-12-13-20-21(10-7-11-23(20)32)26(16)33-28(37)18-14-22(30)25(31)24(15-18)41(39,40)34-27-17(2)35(3)36(29(27)38)19-8-5-4-6-9-19/h4-11,14-16,26,34H,12-13H2,1-3H3,(H,33,37)
InChIKeyITTACQXNNKXFCP-UHFFFAOYSA-N
MW617.53 g/mol
LogP5.78
Rot. Bonds6

About 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (PubChem CID 166347615) has the molecular formula C29H27Cl2FN4O4S and a molecular weight of 617.53 g/mol. Its IUPAC name is 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
PubChem CID166347615
Molecular FormulaC29H27Cl2FN4O4S
Molecular Weight617.53 g/mol
Exact Mass616.11
IUPAC Name3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESCc1c(NS(=O)(=O)c2cc(C(=O)NC3c4cccc(F)c4CCC3C)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27Cl2FN4O4S/c1-16-12-13-20-21(10-7-11-23(20)32)26(16)33-28(37)18-14-22(30)25(31)24(15-18)41(39,40)34-27-17(2)35(3)36(29(27)38)19-8-5-4-6-9-19/h4-11,14-16,26,34H,12-13H2,1-3H3,(H,33,37)
InChIKeyITTACQXNNKXFCP-UHFFFAOYSA-N
XLogP5.78
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide
CID 166354208
3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24686742
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120
3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 24980353
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
CID 25037294
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,5-trimethylbenzenesulfonamide
CID 7573888
N-cyclopropyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzamide
CID 27537577
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2992617
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 2862939
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 2133624
N-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzamide
CID 3368355
5-amino-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylbenzamide
CID 120634471

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The IUPAC name of 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (CID 166347615) is 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.
What is the SMILES notation for 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The canonical SMILES for 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is Cc1c(NS(=O)(=O)c2cc(C(=O)NC3c4cccc(F)c4CCC3C)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The InChIKey is ITTACQXNNKXFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2FN4O4S/c1-16-12-13-20-21(10-7-11-23(20)32)26(16)33-28(37)18-14-22(30)25(31)24(15-18)41(39,40)34-27-17(2)35(3)36(29(27)38)19-8-5-4-6-9-19/h4-11,14-16,26,34H,12-13H2,1-3H3,(H,33,37).
What are the key properties of 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide has a molecular weight of 617.53 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is sourced from PubChem (CID 166347615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).