4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide

C13H17ClN4O2S2 — CID 2345306

IUPAC4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide
SMILESCn1cnnc1SCC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4O2S2/c1-13(2,8-21-12-16-15-9-18(12)3)17-22(19,20)11-6-4-10(14)5-7-11/h4-7,9,17H,8H2,1-3H3
InChIKeyJCCQTUXBMIRJAQ-UHFFFAOYSA-N
MW360.89 g/mol
LogP2.32
Rot. Bonds6

About 4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide

4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide (PubChem CID 2345306) has the molecular formula C13H17ClN4O2S2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide
PubChem CID2345306
Molecular FormulaC13H17ClN4O2S2
Molecular Weight360.89 g/mol
Exact Mass360.05
IUPAC Name4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide
SMILESCn1cnnc1SCC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4O2S2/c1-13(2,8-21-12-16-15-9-18(12)3)17-22(19,20)11-6-4-10(14)5-7-11/h4-7,9,17H,8H2,1-3H3
InChIKeyJCCQTUXBMIRJAQ-UHFFFAOYSA-N
XLogP2.32
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide (CID 2345306) is 4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide is Cn1cnnc1SCC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
The InChIKey is JCCQTUXBMIRJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S2/c1-13(2,8-21-12-16-15-9-18(12)3)17-22(19,20)11-6-4-10(14)5-7-11/h4-7,9,17H,8H2,1-3H3.
What are the key properties of 4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide has a molecular weight of 360.89 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 2345306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).