N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide

C20H22ClN3O2S — CID 146094814

IUPACN-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide
SMILESCc1c(C(C)(C)C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-14-18(20(2,3)4)22-24(16-8-6-5-7-9-16)19(14)23-27(25,26)17-12-10-15(21)11-13-17/h5-13,23H,1-4H3
InChIKeyXFUDCTWFICEAMR-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.93
Rot. Bonds4

About N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide

N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide (PubChem CID 146094814) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide
PubChem CID146094814
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC NameN-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide
SMILESCc1c(C(C)(C)C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-14-18(20(2,3)4)22-24(16-8-6-5-7-9-16)19(14)23-27(25,26)17-12-10-15(21)11-13-17/h5-13,23H,1-4H3
InChIKeyXFUDCTWFICEAMR-UHFFFAOYSA-N
XLogP4.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22202650
3,4-dichloro-N-(5-methyl-1-phenylpyrazol-3-yl)benzenesulfonamide
CID 3687695
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzenesulfonamide
CID 972247
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide
CID 11145237
1-[(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122084884
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
4-chloro-N-[2-methyl-1-(1-phenyltetrazol-5-yl)sulfanylpropan-2-yl]benzenesulfonamide
CID 2146795
4-chloro-N-(7-chloro-5-methyl-2-phenylimidazo[1,2-a]pyrimidin-3-yl)benzenesulfonamide
CID 122392304
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-ethylbenzenesulfonamide
CID 99165832
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-methoxybenzenesulfonamide
CID 51284216

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide?
The IUPAC name of N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide (CID 146094814) is N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide is Cc1c(C(C)(C)C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide?
The InChIKey is XFUDCTWFICEAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-14-18(20(2,3)4)22-24(16-8-6-5-7-9-16)19(14)23-27(25,26)17-12-10-15(21)11-13-17/h5-13,23H,1-4H3.
What are the key properties of N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide?
N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide has a molecular weight of 403.94 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 146094814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).