2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine

C19H20ClNO3S — CID 44550414

IUPAC2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine
SMILESCc1ccc(S(=O)(=O)N2C=CC(C)OC(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H20ClNO3S/c1-14-3-9-18(10-4-14)25(22,23)21-12-11-15(2)24-19(13-21)16-5-7-17(20)8-6-16/h3-12,15,19H,13H2,1-2H3
InChIKeyVJITWVJCOHVPHW-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.31
Rot. Bonds3

About 2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine

2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine (PubChem CID 44550414) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine
PubChem CID44550414
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine
SMILESCc1ccc(S(=O)(=O)N2C=CC(C)OC(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H20ClNO3S/c1-14-3-9-18(10-4-14)25(22,23)21-12-11-15(2)24-19(13-21)16-5-7-17(20)8-6-16/h3-12,15,19H,13H2,1-2H3
InChIKeyVJITWVJCOHVPHW-UHFFFAOYSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 132961757
(3R)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyloxaziridine
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4-(4-methoxyphenyl)sulfonyl-2-methyl-6-(4-methylphenyl)morpholine
CID 110369123
[2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate
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[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane
CID 102445277
5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
2-(4-methylphenyl)-4-(4-methylphenyl)sulfonylmorpholine
CID 110326567
2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-4-one
CID 11689079
2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 2847064
(2R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
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2-(4-chlorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375223

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine?
The IUPAC name of 2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine (CID 44550414) is 2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine.
What is the SMILES notation for 2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine?
The canonical SMILES for 2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine is Cc1ccc(S(=O)(=O)N2C=CC(C)OC(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine?
The InChIKey is VJITWVJCOHVPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-14-3-9-18(10-4-14)25(22,23)21-12-11-15(2)24-19(13-21)16-5-7-17(20)8-6-16/h3-12,15,19H,13H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine?
2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine has a molecular weight of 377.89 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine is sourced from PubChem (CID 44550414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).