5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine

C15H13ClN2O5S — CID 23120009

IUPAC5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCOc3ccccc32)ccc1Cl
InChIInChI=1S/C15H13ClN2O5S/c16-12-7-6-11(10-14(12)18(19)20)24(21,22)17-8-3-9-23-15-5-2-1-4-13(15)17/h1-2,4-7,10H,3,8-9H2
InChIKeyMXZIYEBYVIEGGH-UHFFFAOYSA-N
MW368.80 g/mol
LogP3.23
Rot. Bonds3

About 5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine

5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 23120009) has the molecular formula C15H13ClN2O5S and a molecular weight of 368.80 g/mol. Its IUPAC name is 5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID23120009
Molecular FormulaC15H13ClN2O5S
Molecular Weight368.80 g/mol
Exact Mass368.02
IUPAC Name5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCOc3ccccc32)ccc1Cl
InChIInChI=1S/C15H13ClN2O5S/c16-12-7-6-11(10-14(12)18(19)20)24(21,22)17-8-3-9-23-15-5-2-1-4-13(15)17/h1-2,4-7,10H,3,8-9H2
InChIKeyMXZIYEBYVIEGGH-UHFFFAOYSA-N
XLogP3.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine 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-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 156859794
4-chloro-N-(3-morpholin-4-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26952653
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 61112339
2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 115328875
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide
CID 23119858
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
1-(4-chloro-3-nitrophenyl)sulfonylpyrazole
CID 39845417
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
4-(furan-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 154757419
5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
CID 134153414

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine (CID 23120009) is 5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCOc3ccccc32)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is MXZIYEBYVIEGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O5S/c16-12-7-6-11(10-14(12)18(19)20)24(21,22)17-8-3-9-23-15-5-2-1-4-13(15)17/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 368.80 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 23120009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).