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

C12H16N4O2S2 — CID 2402124

IUPACN-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
SMILESC[C@@H](CNS(=O)(=O)c1ccccc1)Sc1nncn1C
InChIInChI=1S/C12H16N4O2S2/c1-10(19-12-15-13-9-16(12)2)8-14-20(17,18)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3/t10-/m0/s1
InChIKeyDCUXSWQKYKQIFY-JTQLQIEISA-N
MW312.42 g/mol
LogP1.27
Rot. Bonds6

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

N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide (PubChem CID 2402124) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
PubChem CID2402124
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC NameN-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
SMILESC[C@@H](CNS(=O)(=O)c1ccccc1)Sc1nncn1C
InChIInChI=1S/C12H16N4O2S2/c1-10(19-12-15-13-9-16(12)2)8-14-20(17,18)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3/t10-/m0/s1
InChIKeyDCUXSWQKYKQIFY-JTQLQIEISA-N
XLogP1.27
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
The IUPAC name of N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide (CID 2402124) is N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide is C[C@@H](CNS(=O)(=O)c1ccccc1)Sc1nncn1C.
What is the InChIKey of N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
The InChIKey is DCUXSWQKYKQIFY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-10(19-12-15-13-9-16(12)2)8-14-20(17,18)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide has a molecular weight of 312.42 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide is sourced from PubChem (CID 2402124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).