4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide

C22H27ClN4O2S — CID 59302990

IUPAC4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCc1nnc(-c2ccc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C(C)C
InChIInChI=1S/C22H27ClN4O2S/c1-14(2)27-15(3)24-25-21(27)19-12-9-17(23)13-20(19)26-30(28,29)18-10-7-16(8-11-18)22(4,5)6/h7-14,26H,1-6H3
InChIKeyZUGIDCBXTLLNKD-UHFFFAOYSA-N
MW447.00 g/mol
LogP5.59
Rot. Bonds5

About 4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide

4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (PubChem CID 59302990) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
PubChem CID59302990
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC Name4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCc1nnc(-c2ccc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C(C)C
InChIInChI=1S/C22H27ClN4O2S/c1-14(2)27-15(3)24-25-21(27)19-12-9-17(23)13-20(19)26-30(28,29)18-10-7-16(8-11-18)22(4,5)6/h7-14,26H,1-6H3
InChIKeyZUGIDCBXTLLNKD-UHFFFAOYSA-N
XLogP5.59
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.00
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 24994500
4-tert-butyl-N-[5-chloro-2-[5-(2-hydroxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide
CID 24804444
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24994193
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
CID 143780453
4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 24994499
4-tert-butyl-N-[5-chloro-2-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]benzenesulfonamide
CID 24804598
4-tert-butyl-N-[4-chloro-2-[5-(2,3-dihydrofuran-4-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 70892106
N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
CID 89300585
4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide
CID 86618354
N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
CID 59303038

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (CID 59302990) is 4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is Cc1nnc(-c2ccc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C(C)C.
What is the InChIKey of 4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The InChIKey is ZUGIDCBXTLLNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-14(2)27-15(3)24-25-21(27)19-12-9-17(23)13-20(19)26-30(28,29)18-10-7-16(8-11-18)22(4,5)6/h7-14,26H,1-6H3.
What are the key properties of 4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide has a molecular weight of 447.00 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 59302990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).