3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide

C18H19N3O2S2 — CID 16582019

IUPAC3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Sc3nccn3C)cc2)cc1C
InChIInChI=1S/C18H19N3O2S2/c1-13-4-9-17(12-14(13)2)25(22,23)20-15-5-7-16(8-6-15)24-18-19-10-11-21(18)3/h4-12,20H,1-3H3
InChIKeyDOUFJTOKSXPFPC-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.99
Rot. Bonds5

About 3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide

3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide (PubChem CID 16582019) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
PubChem CID16582019
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Sc3nccn3C)cc2)cc1C
InChIInChI=1S/C18H19N3O2S2/c1-13-4-9-17(12-14(13)2)25(22,23)20-15-5-7-16(8-6-15)24-18-19-10-11-21(18)3/h4-12,20H,1-3H3
InChIKeyDOUFJTOKSXPFPC-UHFFFAOYSA-N
XLogP3.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
CID 16582018
3,5-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
CID 25416983
methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate
CID 25330618
2,5-dichloro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
CID 17394882
2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline
CID 43436429
N-(4-chlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 7985042
3,4-dimethyl-N-(4-pyridin-4-yloxyphenyl)benzenesulfonamide
CID 49370742
6-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]sulfanyl-N-ethylpyridine-3-carboxamide
CID 46388152
3,4-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 121074181
N-[4-(1H-imidazol-2-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 110726562
N-(4-cyanophenyl)-3,4-dimethylbenzenesulfonamide
CID 26969626
N-[4-(chloromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 65031273

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide (CID 16582019) is 3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Sc3nccn3C)cc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The InChIKey is DOUFJTOKSXPFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-13-4-9-17(12-14(13)2)25(22,23)20-15-5-7-16(8-6-15)24-18-19-10-11-21(18)3/h4-12,20H,1-3H3.
What are the key properties of 3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide has a molecular weight of 373.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 16582019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).