4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine

C21H19NO3S — CID 86212473

IUPAC4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C21H19NO3S/c1-16-11-13-18(14-12-16)26(23,24)22-15-21(17-7-3-2-4-8-17)25-20-10-6-5-9-19(20)22/h2-14,21H,15H2,1H3
InChIKeyBNQSFYMIKNESAR-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.32
Rot. Bonds3

About 4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine

4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 86212473) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
PubChem CID86212473
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C21H19NO3S/c1-16-11-13-18(14-12-16)26(23,24)22-15-21(17-7-3-2-4-8-17)25-20-10-6-5-9-19(20)22/h2-14,21H,15H2,1H3
InChIKeyBNQSFYMIKNESAR-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 139093557
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
(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
ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate
CID 139051300
(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
CID 101430135
6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587358
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99130748
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
(2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672024
(2R)-N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178476
(2R)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178473

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine (CID 86212473) is 4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine is Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)Oc3ccccc32)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is BNQSFYMIKNESAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-16-11-13-18(14-12-16)26(23,24)22-15-21(17-7-3-2-4-8-17)25-20-10-6-5-9-19(20)22/h2-14,21H,15H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine?
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 365.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 86212473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).