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

C19H22N4O2S2 — CID 17466064

IUPAC4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H22N4O2S2/c1-19(2,3)14-9-11-15(12-10-14)27(24,25)22-16-7-5-6-8-17(16)26-18-21-20-13-23(18)4/h5-13,22H,1-4H3
InChIKeyBFKNGXLLFBHXOK-UHFFFAOYSA-N
MW402.55 g/mol
LogP4.06
Rot. Bonds5

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

4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide (PubChem CID 17466064) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
PubChem CID17466064
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H22N4O2S2/c1-19(2,3)14-9-11-15(12-10-14)27(24,25)22-16-7-5-6-8-17(16)26-18-21-20-13-23(18)4/h5-13,22H,1-4H3
InChIKeyBFKNGXLLFBHXOK-UHFFFAOYSA-N
XLogP4.06
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]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

4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444200
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 17466595
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-propylbenzenesulfonamide
CID 17477746
3,4-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444518
2,3,4,5,6-pentamethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 18133365
2,3-dichloro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 24588492
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 24662824
dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24588497
2-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
CID 11508929
4-tert-butyl-N-[2-(2,2,2-trifluoroethylamino)phenyl]benzenesulfonamide
CID 47074325
N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80882468
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 28602383

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide (CID 17466064) is 4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide is Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The InChIKey is BFKNGXLLFBHXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-19(2,3)14-9-11-15(12-10-14)27(24,25)22-16-7-5-6-8-17(16)26-18-21-20-13-23(18)4/h5-13,22H,1-4H3.
What are the key properties of 4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide has a molecular weight of 402.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 17466064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).