4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane

C18H20ClNO3S — CID 146085400

IUPAC4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCCOC(c3ccccc3)C2)c1
InChIInChI=1S/C18H20ClNO3S/c1-14-8-9-16(19)18(12-14)24(21,22)20-10-5-11-23-17(13-20)15-6-3-2-4-7-15/h2-4,6-9,12,17H,5,10-11,13H2,1H3
InChIKeyDWUZFJJDWPRKFK-UHFFFAOYSA-N
MW365.88 g/mol
LogP3.80
Rot. Bonds3

About 4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane

4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane (PubChem CID 146085400) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is 4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane
PubChem CID146085400
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCCOC(c3ccccc3)C2)c1
InChIInChI=1S/C18H20ClNO3S/c1-14-8-9-16(19)18(12-14)24(21,22)20-10-5-11-23-17(13-20)15-6-3-2-4-7-15/h2-4,6-9,12,17H,5,10-11,13H2,1H3
InChIKeyDWUZFJJDWPRKFK-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane?
The IUPAC name of 4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane (CID 146085400) is 4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane.
What is the SMILES notation for 4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane?
The canonical SMILES for 4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane is Cc1ccc(Cl)c(S(=O)(=O)N2CCCOC(c3ccccc3)C2)c1.
What is the InChIKey of 4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane?
The InChIKey is DWUZFJJDWPRKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-14-8-9-16(19)18(12-14)24(21,22)20-10-5-11-23-17(13-20)15-6-3-2-4-7-15/h2-4,6-9,12,17H,5,10-11,13H2,1H3.
What are the key properties of 4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane?
4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane has a molecular weight of 365.88 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane is sourced from PubChem (CID 146085400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).