4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one

C18H20N2O4S — CID 133330727

IUPAC4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)c1ccccc1NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C18H20N2O4S/c1-25(22,23)17-10-5-2-7-14(17)19-11-6-12-20-15-8-3-4-9-16(15)24-13-18(20)21/h2-5,7-10,19H,6,11-13H2,1H3
InChIKeyKYHADXFYIBWPIC-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.32
Rot. Bonds6

About 4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one

4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one (PubChem CID 133330727) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
PubChem CID133330727
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)c1ccccc1NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C18H20N2O4S/c1-25(22,23)17-10-5-2-7-14(17)19-11-6-12-20-15-8-3-4-9-16(15)24-13-18(20)21/h2-5,7-10,19H,6,11-13H2,1H3
InChIKeyKYHADXFYIBWPIC-UHFFFAOYSA-N
XLogP2.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
CID 133454985
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
CID 133330593
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721
4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one
CID 133437995
4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330664
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330600

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one (CID 133330727) is 4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one is CS(=O)(=O)c1ccccc1NCCCN1C(=O)COc2ccccc21.
What is the InChIKey of 4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one?
The InChIKey is KYHADXFYIBWPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-25(22,23)17-10-5-2-7-14(17)19-11-6-12-20-15-8-3-4-9-16(15)24-13-18(20)21/h2-5,7-10,19H,6,11-13H2,1H3.
What are the key properties of 4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one?
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one has a molecular weight of 360.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).