N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide

C22H26ClN3O2S — CID 22201978

IUPACN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)c1C
InChIInChI=1S/C22H26ClN3O2S/c1-13-11-14(2)16(4)22(15(13)3)29(27,28)25-21-17(5)24-26(18(21)6)12-19-7-9-20(23)10-8-19/h7-11,25H,12H2,1-6H3
InChIKeyFCBXDEPXAGCFPU-UHFFFAOYSA-N
MW431.99 g/mol
LogP5.24
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide

N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 22201978) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
PubChem CID22201978
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)c1C
InChIInChI=1S/C22H26ClN3O2S/c1-13-11-14(2)16(4)22(15(13)3)29(27,28)25-21-17(5)24-26(18(21)6)12-19-7-9-20(23)10-8-19/h7-11,25H,12H2,1-6H3
InChIKeyFCBXDEPXAGCFPU-UHFFFAOYSA-N
XLogP5.24
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.99
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206352
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22201717
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide
CID 22201953
2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22202034
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4,6-trimethylbenzenesulfonamide
CID 22206182
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22202286
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide
CID 22202905
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22203047
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22201802
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22202918
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 17022683

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide (CID 22201978) is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide is Cc1cc(C)c(C)c(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)c1C.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The InChIKey is FCBXDEPXAGCFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-13-11-14(2)16(4)22(15(13)3)29(27,28)25-21-17(5)24-26(18(21)6)12-19-7-9-20(23)10-8-19/h7-11,25H,12H2,1-6H3.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 431.99 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 22201978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).