5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide

C20H15ClN4O5S — CID 163695448

IUPAC5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide
SMILESO=Cc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NC(c1cccnc1)CO2
InChIInChI=1S/C20H15ClN4O5S/c21-14-4-3-13(10-26)18(6-14)31(28,29)25-15-7-16-19(27)24-17(11-30-20(16)23-9-15)12-2-1-5-22-8-12/h1-10,17,25H,11H2,(H,24,27)
InChIKeyJWOKNMWMWVOAHI-UHFFFAOYSA-N
MW458.88 g/mol
LogP2.61
Rot. Bonds5

About 5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide

5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide (PubChem CID 163695448) has the molecular formula C20H15ClN4O5S and a molecular weight of 458.88 g/mol. Its IUPAC name is 5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide
PubChem CID163695448
Molecular FormulaC20H15ClN4O5S
Molecular Weight458.88 g/mol
Exact Mass458.05
IUPAC Name5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide
SMILESO=Cc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NC(c1cccnc1)CO2
InChIInChI=1S/C20H15ClN4O5S/c21-14-4-3-13(10-26)18(6-14)31(28,29)25-15-7-16-19(27)24-17(11-30-20(16)23-9-15)12-2-1-5-22-8-12/h1-10,17,25H,11H2,(H,24,27)
InChIKeyJWOKNMWMWVOAHI-UHFFFAOYSA-N
XLogP2.61
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide with MolForge

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Related Compounds

N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide
CID 142390213
6-chloro-3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine
CID 116837709
5-chloro-2-methoxy-N-[(7S)-7-methyl-9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl]benzenesulfonamide
CID 146444116
5-chloro-N-[(5S,7R)-5-hydroxy-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 146444080
5-chloro-2-ethoxy-N-pyridin-3-ylbenzenesulfonamide
CID 9267841
(3R)-7-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-methyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylic acid
CID 142391141
3,5-dichloro-N-pyridin-3-ylbenzenesulfonamide
CID 3269893
5-chloro-N-(6-chloro-5-methyl-3-pyridinyl)-2-methylbenzenesulfonamide
CID 103744848
3-amino-5-chloro-2-fluoro-N-pyridin-3-ylbenzenesulfonamide
CID 103050184
4-chloro-2-(5-pyridin-3-yl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 3811786
5-chloro-N-[4-[(2,4-dimethoxyphenyl)methyl]-5-oxospiro[2H-pyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfonamide
CID 130238082
4-[(2,4-dichlorophenyl)methylideneamino]-N-pyridin-3-ylbenzenesulfonamide
CID 28589307

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide (CID 163695448) is 5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide is O=Cc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NC(c1cccnc1)CO2.
What is the InChIKey of 5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide?
The InChIKey is JWOKNMWMWVOAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O5S/c21-14-4-3-13(10-26)18(6-14)31(28,29)25-15-7-16-19(27)24-17(11-30-20(16)23-9-15)12-2-1-5-22-8-12/h1-10,17,25H,11H2,(H,24,27).
What are the key properties of 5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide?
5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide has a molecular weight of 458.88 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 163695448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).