N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide

C16H14N2O4S — CID 144610134

IUPACN-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide
SMILESC=CC(=C)NS(=O)c1ccc(Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4S/c1-3-12(2)17-23(21)14-9-10-16(15(11-14)18(19)20)22-13-7-5-4-6-8-13/h3-11,17H,1-2H2
InChIKeyCCASTDXYGJKODJ-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.70
Rot. Bonds7

About N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide

N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide (PubChem CID 144610134) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide
PubChem CID144610134
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC NameN-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide
SMILESC=CC(=C)NS(=O)c1ccc(Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4S/c1-3-12(2)17-23(21)14-9-10-16(15(11-14)18(19)20)22-13-7-5-4-6-8-13/h3-11,17H,1-2H2
InChIKeyCCASTDXYGJKODJ-UHFFFAOYSA-N
XLogP3.70
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-nitro-4-phenoxybenzenesulfinate
CID 24941763
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate
CID 70498860
propyl 3-nitro-4-phenoxybenzoate
CID 59878183
4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline
CID 157443998
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
3-(4-benzoyl-2-nitrophenoxy)benzaldehyde
CID 9281409
1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
CID 91416807
5-nitro-2-phenoxybenzoyl chloride
CID 21406549
1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole
CID 71475904

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide?
The IUPAC name of N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide (CID 144610134) is N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide.
What is the SMILES notation for N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide?
The canonical SMILES for N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide is C=CC(=C)NS(=O)c1ccc(Oc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide?
The InChIKey is CCASTDXYGJKODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-3-12(2)17-23(21)14-9-10-16(15(11-14)18(19)20)22-13-7-5-4-6-8-13/h3-11,17H,1-2H2.
What are the key properties of N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide?
N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide has a molecular weight of 330.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide is sourced from PubChem (CID 144610134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).