N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide

C29H29F3N4O5S — CID 158743261

IUPACN-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(NC(=O)Cc3ccccc3F)ccc2-n2cc(CCC(F)F)cn2)c(OC)c1
InChIInChI=1S/C29H29F3N4O5S/c1-40-23-10-8-21(26(15-23)41-2)17-34-42(38,39)27-14-22(35-29(37)13-20-5-3-4-6-24(20)30)9-11-25(27)36-18-19(16-33-36)7-12-28(31)32/h3-6,8-11,14-16,18,28,34H,7,12-13,17H2,1-2H3,(H,35,37)
InChIKeyIMOLXCHSAICDOY-UHFFFAOYSA-N
MW602.64 g/mol
LogP4.89
Rot. Bonds13

About N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide

N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide (PubChem CID 158743261) has the molecular formula C29H29F3N4O5S and a molecular weight of 602.64 g/mol. Its IUPAC name is N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide
PubChem CID158743261
Molecular FormulaC29H29F3N4O5S
Molecular Weight602.64 g/mol
Exact Mass602.18
IUPAC NameN-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(NC(=O)Cc3ccccc3F)ccc2-n2cc(CCC(F)F)cn2)c(OC)c1
InChIInChI=1S/C29H29F3N4O5S/c1-40-23-10-8-21(26(15-23)41-2)17-34-42(38,39)27-14-22(35-29(37)13-20-5-3-4-6-24(20)30)9-11-25(27)36-18-19(16-33-36)7-12-28(31)32/h3-6,8-11,14-16,18,28,34H,7,12-13,17H2,1-2H3,(H,35,37)
InChIKeyIMOLXCHSAICDOY-UHFFFAOYSA-N
XLogP4.89
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-chlorophenyl)-N-[4-[4-(difluoromethyl)triazol-2-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]acetamide
CID 165379987
2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 149117854
5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)benzenesulfonamide
CID 138559540
2-(2-fluorophenyl)-N-[3-sulfamoyl-4-[4-(1,2,2-trifluoroethyl)pyrazol-1-yl]phenyl]acetamide
CID 175573072
2-[4-(4-aminopyrazol-1-yl)-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 175263434
N-[4-[4-(2,2-difluoroethyl)pyrazol-1-yl]-3-sulfamoylphenyl]-2-(2-methylphenyl)acetamide
CID 142500015
N-[4-(5-cyclopropyl-3-methyl-3,4-dihydropyrazol-2-yl)-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-methylphenyl)acetamide
CID 142500041
[2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate
CID 175823644
5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 138559404
N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylbenzenesulfonamide
CID 175751815
[3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate
CID 175302047
5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide
CID 163541729

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide?
The IUPAC name of N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide (CID 158743261) is N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide is COc1ccc(CNS(=O)(=O)c2cc(NC(=O)Cc3ccccc3F)ccc2-n2cc(CCC(F)F)cn2)c(OC)c1.
What is the InChIKey of N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide?
The InChIKey is IMOLXCHSAICDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O5S/c1-40-23-10-8-21(26(15-23)41-2)17-34-42(38,39)27-14-22(35-29(37)13-20-5-3-4-6-24(20)30)9-11-25(27)36-18-19(16-33-36)7-12-28(31)32/h3-6,8-11,14-16,18,28,34H,7,12-13,17H2,1-2H3,(H,35,37).
What are the key properties of N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide?
N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide has a molecular weight of 602.64 g/mol, XLogP of 4.89, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 158743261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).