N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide

C19H22N4O2S2 — CID 112778223

IUPACN,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(SCc3cccc(S(=O)(=O)N(C)C)c3)n2C)cc1
InChIInChI=1S/C19H22N4O2S2/c1-14-8-10-16(11-9-14)18-20-21-19(23(18)4)26-13-15-6-5-7-17(12-15)27(24,25)22(2)3/h5-12H,13H2,1-4H3
InChIKeyHSRSFBRALHQMGY-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.33
Rot. Bonds6

About N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide

N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide (PubChem CID 112778223) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
PubChem CID112778223
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC NameN,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(SCc3cccc(S(=O)(=O)N(C)C)c3)n2C)cc1
InChIInChI=1S/C19H22N4O2S2/c1-14-8-10-16(11-9-14)18-20-21-19(23(18)4)26-13-15-6-5-7-17(12-15)27(24,25)22(2)3/h5-12H,13H2,1-4H3
InChIKeyHSRSFBRALHQMGY-UHFFFAOYSA-N
XLogP3.33
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide (CID 112778223) is N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide is Cc1ccc(-c2nnc(SCc3cccc(S(=O)(=O)N(C)C)c3)n2C)cc1.
What is the InChIKey of N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide?
The InChIKey is HSRSFBRALHQMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-14-8-10-16(11-9-14)18-20-21-19(23(18)4)26-13-15-6-5-7-17(12-15)27(24,25)22(2)3/h5-12H,13H2,1-4H3.
What are the key properties of N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide?
N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide has a molecular weight of 402.55 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide is sourced from PubChem (CID 112778223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).