3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine

C17H17NO3S — CID 25136623

IUPAC3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine
SMILESC=C1COc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO3S/c1-13-7-9-16(10-8-13)22(19,20)18-11-15-5-3-4-6-17(15)21-12-14(18)2/h3-10H,2,11-12H2,1H3
InChIKeyVXONBCQIXXGJAC-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.09
Rot. Bonds2

About 3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine

3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine (PubChem CID 25136623) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine.

Molecular Properties

Compound Name3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine
PubChem CID25136623
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine
SMILESC=C1COc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO3S/c1-13-7-9-16(10-8-13)22(19,20)18-11-15-5-3-4-6-17(15)21-12-14(18)2/h3-10H,2,11-12H2,1H3
InChIKeyVXONBCQIXXGJAC-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine
CID 25137087
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 139093557
1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione
CID 134833317
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate
CID 87756103
3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid
CID 86612270
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
(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

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine?
The IUPAC name of 3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine (CID 25136623) is 3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine.
What is the SMILES notation for 3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine?
The canonical SMILES for 3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine is C=C1COc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine?
The InChIKey is VXONBCQIXXGJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-13-7-9-16(10-8-13)22(19,20)18-11-15-5-3-4-6-17(15)21-12-14(18)2/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine?
3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine has a molecular weight of 315.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine is sourced from PubChem (CID 25136623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).