4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide

C18H15ClN4O5S — CID 108777519

IUPAC4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCc3c(noc3-c3ccc(Cl)cc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O5S/c19-12-3-1-11(2-4-12)18-14-7-8-22(10-15(14)21-28-18)16-6-5-13(29(20,26)27)9-17(16)23(24)25/h1-6,9H,7-8,10H2,(H2,20,26,27)
InChIKeyAYKPZDFEIQEEGY-UHFFFAOYSA-N
MW434.86 g/mol
LogP3.11
Rot. Bonds4

About 4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide

4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide (PubChem CID 108777519) has the molecular formula C18H15ClN4O5S and a molecular weight of 434.86 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide
PubChem CID108777519
Molecular FormulaC18H15ClN4O5S
Molecular Weight434.86 g/mol
Exact Mass434.05
IUPAC Name4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCc3c(noc3-c3ccc(Cl)cc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O5S/c19-12-3-1-11(2-4-12)18-14-7-8-22(10-15(14)21-28-18)16-6-5-13(29(20,26)27)9-17(16)23(24)25/h1-6,9H,7-8,10H2,(H2,20,26,27)
InChIKeyAYKPZDFEIQEEGY-UHFFFAOYSA-N
XLogP3.11
TPSA132.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108726982
3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine
CID 108777512
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 9111962
[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 108743249
(4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743375
2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 108743420
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743251
8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 133297605
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 108743467
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 16605188
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide (CID 108777519) is 4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(N2CCc3c(noc3-c3ccc(Cl)cc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide?
The InChIKey is AYKPZDFEIQEEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5S/c19-12-3-1-11(2-4-12)18-14-7-8-22(10-15(14)21-28-18)16-6-5-13(29(20,26)27)9-17(16)23(24)25/h1-6,9H,7-8,10H2,(H2,20,26,27).
What are the key properties of 4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide?
4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide has a molecular weight of 434.86 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108777519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).