N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide

C18H18ClN3O4S3 — CID 2812828

IUPACN-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccccc2SCCS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClN3O4S3/c1-22-12-18(20-13-22)29(25,26)21-16-4-2-3-5-17(16)27-10-11-28(23,24)15-8-6-14(19)7-9-15/h2-9,12-13,21H,10-11H2,1H3
InChIKeySMRBHKBLTVJVQT-UHFFFAOYSA-N
MW472.01 g/mol
LogP3.44
Rot. Bonds8

About N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide

N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 2812828) has the molecular formula C18H18ClN3O4S3 and a molecular weight of 472.01 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID2812828
Molecular FormulaC18H18ClN3O4S3
Molecular Weight472.01 g/mol
Exact Mass471.01
IUPAC NameN-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccccc2SCCS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClN3O4S3/c1-22-12-18(20-13-22)29(25,26)21-16-4-2-3-5-17(16)27-10-11-28(23,24)15-8-6-14(19)7-9-15/h2-9,12-13,21H,10-11H2,1H3
InChIKeySMRBHKBLTVJVQT-UHFFFAOYSA-N
XLogP3.44
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 2812828) is N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2ccccc2SCCS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is SMRBHKBLTVJVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S3/c1-22-12-18(20-13-22)29(25,26)21-16-4-2-3-5-17(16)27-10-11-28(23,24)15-8-6-14(19)7-9-15/h2-9,12-13,21H,10-11H2,1H3.
What are the key properties of N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 472.01 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 2812828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).