1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea

C16H23N3O4S — CID 110639829

IUPAC1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
SMILESCS(=O)(=O)N1CCOc2ccc(NC(=O)NC3CCCCC3)cc21
InChIInChI=1S/C16H23N3O4S/c1-24(21,22)19-9-10-23-15-8-7-13(11-14(15)19)18-16(20)17-12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H2,17,18,20)
InChIKeyVKDGRGJISNOMJQ-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.30
Rot. Bonds3

About 1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea

1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea (PubChem CID 110639829) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
PubChem CID110639829
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
SMILESCS(=O)(=O)N1CCOc2ccc(NC(=O)NC3CCCCC3)cc21
InChIInChI=1S/C16H23N3O4S/c1-24(21,22)19-9-10-23-15-8-7-13(11-14(15)19)18-16(20)17-12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H2,17,18,20)
InChIKeyVKDGRGJISNOMJQ-UHFFFAOYSA-N
XLogP2.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 72865261
phenyl N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110412901
2,6-dimethoxy-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 110412866
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxolane-2-carboxamide
CID 110413097
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-(oxan-4-yl)urea
CID 110623289
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide
CID 110412876
1-cyclopropyl-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
CID 110303929
1-cyclopropyl-3-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)urea
CID 45497278
1-cyclododecyl-3-[4-(methanesulfonamido)phenyl]urea
CID 108875238
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-thiophen-2-ylacetamide
CID 110639823
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
3-(4-methoxyphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 110412908

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea?
The IUPAC name of 1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea (CID 110639829) is 1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea?
The canonical SMILES for 1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea is CS(=O)(=O)N1CCOc2ccc(NC(=O)NC3CCCCC3)cc21.
What is the InChIKey of 1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea?
The InChIKey is VKDGRGJISNOMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-24(21,22)19-9-10-23-15-8-7-13(11-14(15)19)18-16(20)17-12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H2,17,18,20).
What are the key properties of 1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea?
1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea has a molecular weight of 353.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 110639829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).