N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide

C16H17ClN2O3S2 — CID 2980043

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN2O3S2/c1-24(21,22)19-14-6-2-12(3-7-14)16(20)18-10-11-23-15-8-4-13(17)5-9-15/h2-9,19H,10-11H2,1H3,(H,18,20)
InChIKeySBMNYKRXTROJIA-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.23
Rot. Bonds7

About N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide

N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide (PubChem CID 2980043) has the molecular formula C16H17ClN2O3S2 and a molecular weight of 384.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide
PubChem CID2980043
Molecular FormulaC16H17ClN2O3S2
Molecular Weight384.91 g/mol
Exact Mass384.04
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN2O3S2/c1-24(21,22)19-14-6-2-12(3-7-14)16(20)18-10-11-23-15-8-4-13(17)5-9-15/h2-9,19H,10-11H2,1H3,(H,18,20)
InChIKeySBMNYKRXTROJIA-UHFFFAOYSA-N
XLogP3.23
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide (CID 2980043) is N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide?
The InChIKey is SBMNYKRXTROJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S2/c1-24(21,22)19-14-6-2-12(3-7-14)16(20)18-10-11-23-15-8-4-13(17)5-9-15/h2-9,19H,10-11H2,1H3,(H,18,20).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide has a molecular weight of 384.91 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 2980043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).