3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide

C16H18ClNO4S2 — CID 42947449

IUPAC3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO4S2/c1-12(13-7-9-15(10-8-13)23(3,19)20)18(2)24(21,22)16-6-4-5-14(17)11-16/h4-12H,1-3H3
InChIKeyABHQUBHRGIGXPA-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.13
Rot. Bonds5

About 3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide

3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide (PubChem CID 42947449) has the molecular formula C16H18ClNO4S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
PubChem CID42947449
Molecular FormulaC16H18ClNO4S2
Molecular Weight387.91 g/mol
Exact Mass387.04
IUPAC Name3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO4S2/c1-12(13-7-9-15(10-8-13)23(3,19)20)18(2)24(21,22)16-6-4-5-14(17)11-16/h4-12H,1-3H3
InChIKeyABHQUBHRGIGXPA-UHFFFAOYSA-N
XLogP3.13
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide (CID 42947449) is 3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide is CC(c1ccc(S(C)(=O)=O)cc1)N(C)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The InChIKey is ABHQUBHRGIGXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4S2/c1-12(13-7-9-15(10-8-13)23(3,19)20)18(2)24(21,22)16-6-4-5-14(17)11-16/h4-12H,1-3H3.
What are the key properties of 3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide has a molecular weight of 387.91 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 42947449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).