N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide

C22H18ClNO3S2 — CID 1097571

IUPACN-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide
SMILESCc1ccc(S(=O)(=O)C(=CSc2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18ClNO3S2/c1-16-7-13-20(14-8-16)29(26,27)21(15-28-19-11-9-18(23)10-12-19)24-22(25)17-5-3-2-4-6-17/h2-15H,1H3,(H,24,25)
InChIKeyBMSFQZRYEJLKFE-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.44
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide

N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide (PubChem CID 1097571) has the molecular formula C22H18ClNO3S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide
PubChem CID1097571
Molecular FormulaC22H18ClNO3S2
Molecular Weight443.98 g/mol
Exact Mass443.04
IUPAC NameN-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide
SMILESCc1ccc(S(=O)(=O)C(=CSc2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18ClNO3S2/c1-16-7-13-20(14-8-16)29(26,27)21(15-28-19-11-9-18(23)10-12-19)24-22(25)17-5-3-2-4-6-17/h2-15H,1H3,(H,24,25)
InChIKeyBMSFQZRYEJLKFE-UHFFFAOYSA-N
XLogP5.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide (CID 1097571) is N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide is Cc1ccc(S(=O)(=O)C(=CSc2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide?
The InChIKey is BMSFQZRYEJLKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3S2/c1-16-7-13-20(14-8-16)29(26,27)21(15-28-19-11-9-18(23)10-12-19)24-22(25)17-5-3-2-4-6-17/h2-15H,1H3,(H,24,25).
What are the key properties of N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide?
N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide has a molecular weight of 443.98 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide is sourced from PubChem (CID 1097571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).