N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide

C11H12ClN3O3S2 — CID 2821598

IUPACN-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N=S(C)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C11H12ClN3O3S2/c1-15-7-11(13-8-15)20(17,18)14-19(2,16)10-5-3-9(12)4-6-10/h3-8H,1-2H3
InChIKeyDDGVVQSVTPOCPP-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.92
Rot. Bonds3

About N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide

N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide (PubChem CID 2821598) has the molecular formula C11H12ClN3O3S2 and a molecular weight of 333.82 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide
PubChem CID2821598
Molecular FormulaC11H12ClN3O3S2
Molecular Weight333.82 g/mol
Exact Mass333.00
IUPAC NameN-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N=S(C)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C11H12ClN3O3S2/c1-15-7-11(13-8-15)20(17,18)14-19(2,16)10-5-3-9(12)4-6-10/h3-8H,1-2H3
InChIKeyDDGVVQSVTPOCPP-UHFFFAOYSA-N
XLogP1.92
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorobenzenesulfonyl)-4-(1H-imidazole-1-carbonyl)piperazine
CID 4784722
1-[2-(4-Chlorophenyl)sulfanylethyl]imidazole
CID 762587
1-[4-(4-Chlorophenyl)sulfanylbutyl]imidazole
CID 2922879
1-(2,4-Dichlorophenyl)sulfonylimidazole
CID 4914608
1-(4-Chlorophenyl)sulfonyl-2-methylimidazole
CID 402990
Benzenesulfonamide, 4-chloro-N-(1-cyclohexyl-1H-imidazol-2-yl)-
CID 3054828
1-(4-Chlorophenyl)sulfonyl-4-(3-imidazol-1-ylpropyl)piperazine
CID 14278723
Cambridge id 7017928
CID 2924106
(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3-methylimidazol-4-yl)sulfonylprop-2-enenitrile
CID 5715504
1-(2,4-Dichlorobenzenesulfonyl)-2-methyl-1H-imidazole
CID 610596
2-[2-(Benzenesulfonyl)ethylsulfanyl]-1-methylimidazole
CID 2821197
1H-Imidazole-1-sulfonamide, N,N-dimethyl-2-(phenylthio)-
CID 3730978

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide (CID 2821598) is N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N=S(C)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide?
The InChIKey is DDGVVQSVTPOCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S2/c1-15-7-11(13-8-15)20(17,18)14-19(2,16)10-5-3-9(12)4-6-10/h3-8H,1-2H3.
What are the key properties of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide?
N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide has a molecular weight of 333.82 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 2821598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).