N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide

C16H18ClNO4S2 — CID 2043339

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C16H18ClNO4S2/c1-21-15-8-7-14(11-16(15)22-2)24(19,20)18-9-10-23-13-5-3-12(17)4-6-13/h3-8,11,18H,9-10H2,1-2H3
InChIKeyCQNZLDIUPDYGMS-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.43
Rot. Bonds8

About N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide

N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 2043339) has the molecular formula C16H18ClNO4S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID2043339
Molecular FormulaC16H18ClNO4S2
Molecular Weight387.91 g/mol
Exact Mass387.04
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C16H18ClNO4S2/c1-21-15-8-7-14(11-16(15)22-2)24(19,20)18-9-10-23-13-5-3-12(17)4-6-13/h3-8,11,18H,9-10H2,1-2H3
InChIKeyCQNZLDIUPDYGMS-UHFFFAOYSA-N
XLogP3.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide (CID 2043339) is N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is CQNZLDIUPDYGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4S2/c1-21-15-8-7-14(11-16(15)22-2)24(19,20)18-9-10-23-13-5-3-12(17)4-6-13/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 387.91 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 2043339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).