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

C19H22ClNO5S2 — CID 71549300

IUPAC4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(CN(C2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClNO5S2/c1-27(22,23)18-6-2-15(3-7-18)14-21(17-10-12-26-13-11-17)28(24,25)19-8-4-16(20)5-9-19/h2-9,17H,10-14H2,1H3
InChIKeyVSWQHPVEVJQGBR-UHFFFAOYSA-N
MW443.97 g/mol
LogP3.11
Rot. Bonds6

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

4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 71549300) has the molecular formula C19H22ClNO5S2 and a molecular weight of 443.97 g/mol. Its IUPAC name is 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
PubChem CID71549300
Molecular FormulaC19H22ClNO5S2
Molecular Weight443.97 g/mol
Exact Mass443.06
IUPAC Name4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(CN(C2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClNO5S2/c1-27(22,23)18-6-2-15(3-7-18)14-21(17-10-12-26-13-11-17)28(24,25)19-8-4-16(20)5-9-19/h2-9,17H,10-14H2,1H3
InChIKeyVSWQHPVEVJQGBR-UHFFFAOYSA-N
XLogP3.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.97
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1122530
4-[2-(4-Chlorophenyl)sulfonyl-1-phenylethyl]morpholine
CID 2818847
4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
CID 118527303
3-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 42947449
2-[[(4-Chlorophenyl)thio]methyl]-1-[(4-methylphenyl)sulfonyl]piperidine
CID 20217759
4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide
CID 56953422
3-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(3-phenylpropyl)benzenesulfonamide
CID 66979070
4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
CID 70645801
N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide
CID 70653662
4-Chloro-N-(4-(methylthio)benzyl)-N-(tetrahydro-2H-pyran-4-yl)benzene-sulfonamide
CID 71549299
(S)-4-Chloro-N-(4-(methylthio)benzyl)-N-(1-phenylpropyl)benzenesulfonamide
CID 86702460
(S)-4-Chloro-N-(4-(methylsulfonyl)benzyl)-N-(1phenylpropyl)benzenesulfonamide
CID 86702461

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide (CID 71549300) is 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide is CS(=O)(=O)c1ccc(CN(C2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is VSWQHPVEVJQGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO5S2/c1-27(22,23)18-6-2-15(3-7-18)14-21(17-10-12-26-13-11-17)28(24,25)19-8-4-16(20)5-9-19/h2-9,17H,10-14H2,1H3.
What are the key properties of 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 443.97 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 71549300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).