4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine

C27H29NO5S — CID 42329919

IUPAC4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C27H29NO5S/c1-20-7-5-6-10-25(20)22-15-23-17-28(34(29,30)24-8-3-2-4-9-24)12-14-32-27(23)26(16-22)33-19-21-11-13-31-18-21/h2-10,15-16,21H,11-14,17-19H2,1H3/t21-/m0/s1
InChIKeySOMSSNOIOUIDPV-NRFANRHFSA-N
MW479.60 g/mol
LogP4.66
Rot. Bonds6

About 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine

4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42329919) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42329919
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Name4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C27H29NO5S/c1-20-7-5-6-10-25(20)22-15-23-17-28(34(29,30)24-8-3-2-4-9-24)12-14-32-27(23)26(16-22)33-19-21-11-13-31-18-21/h2-10,15-16,21H,11-14,17-19H2,1H3/t21-/m0/s1
InChIKeySOMSSNOIOUIDPV-NRFANRHFSA-N
XLogP4.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-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

4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45209409
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45221940
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26324593
7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-4-(1-propylpiperidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26279188
1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 75099364
[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 45192242
[7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 26281400
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42372636
methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
CID 42500091
7-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42407810
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42246050
[7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42483230

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42329919) is 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is SOMSSNOIOUIDPV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-20-7-5-6-10-25(20)22-15-23-17-28(34(29,30)24-8-3-2-4-9-24)12-14-32-27(23)26(16-22)33-19-21-11-13-31-18-21/h2-10,15-16,21H,11-14,17-19H2,1H3/t21-/m0/s1.
What are the key properties of 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine?
4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 479.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42329919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).