(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine

C22H21NO3S — CID 139093557

IUPAC(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)OCc3ccccc32)cc1
InChIInChI=1S/C22H21NO3S/c1-17-11-13-20(14-12-17)27(24,25)23-15-22(18-7-3-2-4-8-18)26-16-19-9-5-6-10-21(19)23/h2-14,22H,15-16H2,1H3/t22-/m1/s1
InChIKeyDOBZIMUBYSPIIJ-JOCHJYFZSA-N
MW379.48 g/mol
LogP4.46
Rot. Bonds3

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

(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 139093557) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
PubChem CID139093557
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)OCc3ccccc32)cc1
InChIInChI=1S/C22H21NO3S/c1-17-11-13-20(14-12-17)27(24,25)23-15-22(18-7-3-2-4-8-18)26-16-19-9-5-6-10-21(19)23/h2-14,22H,15-16H2,1H3/t22-/m1/s1
InChIKeyDOBZIMUBYSPIIJ-JOCHJYFZSA-N
XLogP4.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587358
(2R,4R)-3-(4-methylphenyl)sulfonyl-2,4-diphenyl-1,3-oxazolidine
CID 102473250
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 96538065
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate
CID 139051300
2-(4-methylphenyl)-4-(4-methylphenyl)sulfonylmorpholine
CID 110326567
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine?
The IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine (CID 139093557) is (3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine.
What is the SMILES notation for (3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine?
The canonical SMILES for (3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine is Cc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)OCc3ccccc32)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine?
The InChIKey is DOBZIMUBYSPIIJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-17-11-13-20(14-12-17)27(24,25)23-15-22(18-7-3-2-4-8-18)26-16-19-9-5-6-10-21(19)23/h2-14,22H,15-16H2,1H3/t22-/m1/s1.
What are the key properties of (3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine?
(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 379.48 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 139093557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).