4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide

C20H22ClN3O2S — CID 22205140

IUPAC4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(C)n(Cc2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)cc2)n1
InChIInChI=1S/C20H22ClN3O2S/c1-13-10-20(14(2)9-19(13)21)27(25,26)23-18-7-5-17(6-8-18)12-24-16(4)11-15(3)22-24/h5-11,23H,12H2,1-4H3
InChIKeyJJUXAFDDWSDXDQ-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.62
Rot. Bonds5

About 4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide

4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 22205140) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide
PubChem CID22205140
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(C)n(Cc2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)cc2)n1
InChIInChI=1S/C20H22ClN3O2S/c1-13-10-20(14(2)9-19(13)21)27(25,26)23-18-7-5-17(6-8-18)12-24-16(4)11-15(3)22-24/h5-11,23H,12H2,1-4H3
InChIKeyJJUXAFDDWSDXDQ-UHFFFAOYSA-N
XLogP4.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22205109
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 22205094
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22205131
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 17374551
4-chloro-N-[4-(diethylamino)phenyl]-2,5-dimethylbenzenesulfonamide
CID 3810600
4-chloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 19683795
4-chloro-2,5-dimethyl-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202783
2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 50842138
4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774128
4-chloro-N-(3,5-dichlorophenyl)-2,5-dimethylbenzenesulfonamide
CID 22773548
2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide
CID 22201809
4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 121037148

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide (CID 22205140) is 4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide is Cc1cc(C)n(Cc2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)cc2)n1.
What is the InChIKey of 4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is JJUXAFDDWSDXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-13-10-20(14(2)9-19(13)21)27(25,26)23-18-7-5-17(6-8-18)12-24-16(4)11-15(3)22-24/h5-11,23H,12H2,1-4H3.
What are the key properties of 4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide?
4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 403.94 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 22205140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).