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

C14H20N4O2S2 — CID 2198168

IUPAC4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2C)cc1
InChIInChI=1S/C14H20N4O2S2/c1-11-5-7-12(8-6-11)22(19,20)17-14(2,3)9-21-13-16-15-10-18(13)4/h5-8,10,17H,9H2,1-4H3
InChIKeyOQWJTNKPPLFCJH-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.97
Rot. Bonds6

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

4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide (PubChem CID 2198168) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide
PubChem CID2198168
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC Name4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2C)cc1
InChIInChI=1S/C14H20N4O2S2/c1-11-5-7-12(8-6-11)22(19,20)17-14(2,3)9-21-13-16-15-10-18(13)4/h5-8,10,17H,9H2,1-4H3
InChIKeyOQWJTNKPPLFCJH-UHFFFAOYSA-N
XLogP1.97
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide (CID 2198168) is 4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2C)cc1.
What is the InChIKey of 4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
The InChIKey is OQWJTNKPPLFCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2/c1-11-5-7-12(8-6-11)22(19,20)17-14(2,3)9-21-13-16-15-10-18(13)4/h5-8,10,17H,9H2,1-4H3.
What are the key properties of 4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide has a molecular weight of 340.47 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 2198168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).