N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide

C18H17ClFN3O2S — CID 17376645

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)c1
InChIInChI=1S/C18H17ClFN3O2S/c1-12-3-4-13(2)18(7-12)26(24,25)22-16-9-21-23(11-16)10-14-5-6-15(20)8-17(14)19/h3-9,11,22H,10H2,1-2H3
InChIKeyBBENKPSWSCSYAM-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.14
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide (PubChem CID 17376645) has the molecular formula C18H17ClFN3O2S and a molecular weight of 393.87 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide
PubChem CID17376645
Molecular FormulaC18H17ClFN3O2S
Molecular Weight393.87 g/mol
Exact Mass393.07
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)c1
InChIInChI=1S/C18H17ClFN3O2S/c1-12-3-4-13(2)18(7-12)26(24,25)22-16-9-21-23(11-16)10-14-5-6-15(20)8-17(14)19/h3-9,11,22H,10H2,1-2H3
InChIKeyBBENKPSWSCSYAM-UHFFFAOYSA-N
XLogP4.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22207089
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22203015
2,5-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzenesulfonamide
CID 4866532
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22207109
4-chloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide
CID 22204566
1-[(2-chloro-4-fluorophenyl)methyl]-N-methylpyrazol-4-amine;hydrochloride
CID 175103248
2,5-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 5258146
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
5-chloro-N-(1-ethylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 39836974
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
N-(3-chloro-4-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 793232
2,4-dimethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 22204580

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide (CID 17376645) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is BBENKPSWSCSYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2S/c1-12-3-4-13(2)18(7-12)26(24,25)22-16-9-21-23(11-16)10-14-5-6-15(20)8-17(14)19/h3-9,11,22H,10H2,1-2H3.
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 393.87 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 17376645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).