4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine

C25H26ClNO5S — CID 123596344

IUPAC4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(COCc4ccc(C)cc4)cc3C2)cc1Cl
InChIInChI=1S/C25H26ClNO5S/c1-18-3-5-19(6-4-18)16-31-17-20-7-9-24-21(13-20)15-27(11-12-32-24)33(28,29)22-8-10-25(30-2)23(26)14-22/h3-10,13-14H,11-12,15-17H2,1-2H3
InChIKeyNOOKVXYJHGGLOY-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.96
Rot. Bonds7

About 4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 123596344) has the molecular formula C25H26ClNO5S and a molecular weight of 488.01 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID123596344
Molecular FormulaC25H26ClNO5S
Molecular Weight488.01 g/mol
Exact Mass487.12
IUPAC Name4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(COCc4ccc(C)cc4)cc3C2)cc1Cl
InChIInChI=1S/C25H26ClNO5S/c1-18-3-5-19(6-4-18)16-31-17-20-7-9-24-21(13-20)15-27(11-12-32-24)33(28,29)22-8-10-25(30-2)23(26)14-22/h3-10,13-14H,11-12,15-17H2,1-2H3
InChIKeyNOOKVXYJHGGLOY-UHFFFAOYSA-N
XLogP4.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-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

Related Compounds

7-[(2-chlorophenyl)methoxymethyl]-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837893
4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837615
1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone
CID 46394400
N-benzyl-4-(3-chloro-4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843096
4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837657
7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837816
4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837633
diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium
CID 123497833
7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837708
7-[(2-chlorophenyl)methoxymethyl]-4-morpholin-4-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837678
N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837948
N-(4-methylphenyl)-N-[[4-(3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832955

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 123596344) is 4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(S(=O)(=O)N2CCOc3ccc(COCc4ccc(C)cc4)cc3C2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NOOKVXYJHGGLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5S/c1-18-3-5-19(6-4-18)16-31-17-20-7-9-24-21(13-20)15-27(11-12-32-24)33(28,29)22-8-10-25(30-2)23(26)14-22/h3-10,13-14H,11-12,15-17H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 488.01 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 123596344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).