1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one

C18H19NO4S — CID 102529621

IUPAC1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
SMILESCc1ccc(S(=O)(=O)N2CCCCOC(=O)c3ccccc32)cc1
InChIInChI=1S/C18H19NO4S/c1-14-8-10-15(11-9-14)24(21,22)19-12-4-5-13-23-18(20)16-6-2-3-7-17(16)19/h2-3,6-11H,4-5,12-13H2,1H3
InChIKeyJAZSHKOTJQNKSA-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.14
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one

1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one (PubChem CID 102529621) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
PubChem CID102529621
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
SMILESCc1ccc(S(=O)(=O)N2CCCCOC(=O)c3ccccc32)cc1
InChIInChI=1S/C18H19NO4S/c1-14-8-10-15(11-9-14)24(21,22)19-12-4-5-13-23-18(20)16-6-2-3-7-17(16)19/h2-3,6-11H,4-5,12-13H2,1H3
InChIKeyJAZSHKOTJQNKSA-UHFFFAOYSA-N
XLogP3.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
CID 10520340
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
7-(4-methylphenyl)sulfonyl-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine
CID 130249292
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 18324689
2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione
CID 1250744
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
(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
2,7,16,21-tetraoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene-8,15-dione
CID 102529624

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one (CID 102529621) is 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one is Cc1ccc(S(=O)(=O)N2CCCCOC(=O)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one?
The InChIKey is JAZSHKOTJQNKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-14-8-10-15(11-9-14)24(21,22)19-12-4-5-13-23-18(20)16-6-2-3-7-17(16)19/h2-3,6-11H,4-5,12-13H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one?
1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one has a molecular weight of 345.42 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one is sourced from PubChem (CID 102529621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).