4-nitro-N-prop-2-enoxybenzenesulfonamide

C9H10N2O5S — CID 134371089

IUPAC4-nitro-N-prop-2-enoxybenzenesulfonamide
SMILESC=CCONS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O5S/c1-2-7-16-10-17(14,15)9-5-3-8(4-6-9)11(12)13/h2-6,10H,1,7H2
InChIKeyWKLFFZFGSMVRSX-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.99
Rot. Bonds6

About 4-nitro-N-prop-2-enoxybenzenesulfonamide

4-nitro-N-prop-2-enoxybenzenesulfonamide (PubChem CID 134371089) has the molecular formula C9H10N2O5S and a molecular weight of 258.25 g/mol. Its IUPAC name is 4-nitro-N-prop-2-enoxybenzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-prop-2-enoxybenzenesulfonamide
PubChem CID134371089
Molecular FormulaC9H10N2O5S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name4-nitro-N-prop-2-enoxybenzenesulfonamide
SMILESC=CCONS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O5S/c1-2-7-16-10-17(14,15)9-5-3-8(4-6-9)11(12)13/h2-6,10H,1,7H2
InChIKeyWKLFFZFGSMVRSX-UHFFFAOYSA-N
XLogP0.99
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethoxy)-4-nitrobenzenesulfonamide
CID 165482752
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
CID 87359197
CID 87359197
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-cyano-4-nitrobenzenesulfonamide
CID 100975639
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477
hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 101484755
2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 101484747

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-prop-2-enoxybenzenesulfonamide?
The IUPAC name of 4-nitro-N-prop-2-enoxybenzenesulfonamide (CID 134371089) is 4-nitro-N-prop-2-enoxybenzenesulfonamide.
What is the SMILES notation for 4-nitro-N-prop-2-enoxybenzenesulfonamide?
The canonical SMILES for 4-nitro-N-prop-2-enoxybenzenesulfonamide is C=CCONS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-prop-2-enoxybenzenesulfonamide?
The InChIKey is WKLFFZFGSMVRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5S/c1-2-7-16-10-17(14,15)9-5-3-8(4-6-9)11(12)13/h2-6,10H,1,7H2.
What are the key properties of 4-nitro-N-prop-2-enoxybenzenesulfonamide?
4-nitro-N-prop-2-enoxybenzenesulfonamide has a molecular weight of 258.25 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-prop-2-enoxybenzenesulfonamide is sourced from PubChem (CID 134371089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).