4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C17H17ClN2O4S — CID 22519383

IUPAC4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc21
InChIInChI=1S/C17H17ClN2O4S/c1-11-14(18)4-3-5-15(11)19-25(22,23)13-6-7-17-16(10-13)20(12(2)21)8-9-24-17/h3-7,10,19H,8-9H2,1-2H3
InChIKeyVRACNVSCVBLCOX-UHFFFAOYSA-N
MW380.85 g/mol
LogP3.19
Rot. Bonds3

About 4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 22519383) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is 4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID22519383
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc21
InChIInChI=1S/C17H17ClN2O4S/c1-11-14(18)4-3-5-15(11)19-25(22,23)13-6-7-17-16(10-13)20(12(2)21)8-9-24-17/h3-7,10,19H,8-9H2,1-2H3
InChIKeyVRACNVSCVBLCOX-UHFFFAOYSA-N
XLogP3.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2-methylphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22518919
N-[3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 110650548
4-acetyl-N-(2-ethyl-6-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519411
4-acetyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519416
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
4-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519354
4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519421
1-acetyl-N-(2-chlorophenyl)-2,3-dihydroindole-6-sulfonamide
CID 2940704
4-acetyl-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 110650367
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
2-acetyl-N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300854
4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519424

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 22519383) is 4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc21.
What is the InChIKey of 4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is VRACNVSCVBLCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-11-14(18)4-3-5-15(11)19-25(22,23)13-6-7-17-16(10-13)20(12(2)21)8-9-24-17/h3-7,10,19H,8-9H2,1-2H3.
What are the key properties of 4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 380.85 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 22519383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).