6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one

C19H17ClN2O4S — CID 55682183

IUPAC6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)c(Cl)cc2N1
InChIInChI=1S/C19H17ClN2O4S/c20-15-10-16-17(26-12-19(23)21-16)11-18(15)27(24,25)22-8-6-14(7-9-22)13-4-2-1-3-5-13/h1-6,10-11H,7-9,12H2,(H,21,23)
InChIKeyCYQHBUYRNRWMPG-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.15
Rot. Bonds3

About 6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one

6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 55682183) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is 6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one
PubChem CID55682183
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)c(Cl)cc2N1
InChIInChI=1S/C19H17ClN2O4S/c20-15-10-16-17(26-12-19(23)21-16)11-18(15)27(24,25)22-8-6-14(7-9-22)13-4-2-1-3-5-13/h1-6,10-11H,7-9,12H2,(H,21,23)
InChIKeyCYQHBUYRNRWMPG-UHFFFAOYSA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548503
1-(2-chlorophenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 3819741
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzothiazin-3-one
CID 6624112
7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548480
6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158364271
6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 30838373
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclopentylpiperidine-4-carboxamide
CID 46288738

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one (CID 55682183) is 6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CYQHBUYRNRWMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c20-15-10-16-17(26-12-19(23)21-16)11-18(15)27(24,25)22-8-6-14(7-9-22)13-4-2-1-3-5-13/h1-6,10-11H,7-9,12H2,(H,21,23).
What are the key properties of 6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one?
6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 404.88 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 55682183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).