4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide

C19H22ClNO3S2 — CID 71549299

IUPAC4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESCSc1ccc(CN(C2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClNO3S2/c1-25-18-6-2-15(3-7-18)14-21(17-10-12-24-13-11-17)26(22,23)19-8-4-16(20)5-9-19/h2-9,17H,10-14H2,1H3
InChIKeyAVENOJQKCUFQPS-UHFFFAOYSA-N
MW411.98 g/mol
LogP4.43
Rot. Bonds6

About 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide

4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 71549299) has the molecular formula C19H22ClNO3S2 and a molecular weight of 411.98 g/mol. Its IUPAC name is 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
PubChem CID71549299
Molecular FormulaC19H22ClNO3S2
Molecular Weight411.98 g/mol
Exact Mass411.07
IUPAC Name4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESCSc1ccc(CN(C2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClNO3S2/c1-25-18-6-2-15(3-7-18)14-21(17-10-12-24-13-11-17)26(22,23)19-8-4-16(20)5-9-19/h2-9,17H,10-14H2,1H3
InChIKeyAVENOJQKCUFQPS-UHFFFAOYSA-N
XLogP4.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide (CID 71549299) is 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide is CSc1ccc(CN(C2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is AVENOJQKCUFQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S2/c1-25-18-6-2-15(3-7-18)14-21(17-10-12-24-13-11-17)26(22,23)19-8-4-16(20)5-9-19/h2-9,17H,10-14H2,1H3.
What are the key properties of 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 411.98 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 71549299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).