(3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine

C21H27NO4S — CID 46224870

IUPAC(3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)[C@@H](CC(C)C)CO2
InChIInChI=1S/C21H27NO4S/c1-15(2)11-18-14-26-21-10-7-19(25-4)12-17(21)13-22(18)27(23,24)20-8-5-16(3)6-9-20/h5-10,12,15,18H,11,13-14H2,1-4H3/t18-/m0/s1
InChIKeyVFJBXEACHOESFN-SFHVURJKSA-N
MW389.52 g/mol
LogP4.00
Rot. Bonds5

About (3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine

(3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 46224870) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is (3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name(3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID46224870
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name(3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)[C@@H](CC(C)C)CO2
InChIInChI=1S/C21H27NO4S/c1-15(2)11-18-14-26-21-10-7-19(25-4)12-17(21)13-22(18)27(23,24)20-8-5-16(3)6-9-20/h5-10,12,15,18H,11,13-14H2,1-4H3/t18-/m0/s1
InChIKeyVFJBXEACHOESFN-SFHVURJKSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of (3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 46224870) is (3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for (3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for (3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)[C@@H](CC(C)C)CO2.
What is the InChIKey of (3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VFJBXEACHOESFN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-15(2)11-18-14-26-21-10-7-19(25-4)12-17(21)13-22(18)27(23,24)20-8-5-16(3)6-9-20/h5-10,12,15,18H,11,13-14H2,1-4H3/t18-/m0/s1.
What are the key properties of (3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine?
(3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 389.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxy-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 46224870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).