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

C19H21ClN4O2S — CID 24994499

IUPAC4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCc1nc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C19H21ClN4O2S/c1-12-21-18(23-22-12)16-11-14(20)7-10-17(16)24-27(25,26)15-8-5-13(6-9-15)19(2,3)4/h5-11,24H,1-4H3,(H,21,22,23)
InChIKeyXUMZFMUXFCRSFY-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.53
Rot. Bonds4

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

4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (PubChem CID 24994499) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
PubChem CID24994499
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCc1nc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C19H21ClN4O2S/c1-12-21-18(23-22-12)16-11-14(20)7-10-17(16)24-27(25,26)15-8-5-13(6-9-15)19(2,3)4/h5-11,24H,1-4H3,(H,21,22,23)
InChIKeyXUMZFMUXFCRSFY-UHFFFAOYSA-N
XLogP4.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
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4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10094915
[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate
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4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24994193
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CID 143780453
4-tert-butyl-N-[4-chloro-2-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 90309898
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CID 59303038
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 177311382
4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline
CID 159766624
4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 59302990
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (CID 24994499) is 4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is Cc1nc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n[nH]1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The InChIKey is XUMZFMUXFCRSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-12-21-18(23-22-12)16-11-14(20)7-10-17(16)24-27(25,26)15-8-5-13(6-9-15)19(2,3)4/h5-11,24H,1-4H3,(H,21,22,23).
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide has a molecular weight of 404.92 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24994499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).