3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide

C17H17FN2O6S — CID 100545305

IUPAC3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C17H17FN2O6S/c1-4-9-19(15-10-12(20(21)22)5-7-17(15)26-3)27(23,24)13-6-8-16(25-2)14(18)11-13/h4-8,10-11H,1,9H2,2-3H3
InChIKeyORUACCBABWCNKB-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.13
Rot. Bonds8

About 3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide

3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 100545305) has the molecular formula C17H17FN2O6S and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID100545305
Molecular FormulaC17H17FN2O6S
Molecular Weight396.40 g/mol
Exact Mass396.08
IUPAC Name3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C17H17FN2O6S/c1-4-9-19(15-10-12(20(21)22)5-7-17(15)26-3)27(23,24)13-6-8-16(25-2)14(18)11-13/h4-8,10-11H,1,9H2,2-3H3
InChIKeyORUACCBABWCNKB-UHFFFAOYSA-N
XLogP3.13
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100518825
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696
N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 100539771
N-(2-chlorophenyl)-3-fluoro-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100542077
methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100546076
N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528931
N-[4-[ethyl-(2-methoxy-5-nitrophenyl)sulfamoyl]phenyl]acetamide
CID 100500433
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
CID 100518837
3-chloro-N-(2-chlorophenyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100510758
methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100541205
N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100521024

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide (CID 100545305) is 3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide is C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of 3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is ORUACCBABWCNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6S/c1-4-9-19(15-10-12(20(21)22)5-7-17(15)26-3)27(23,24)13-6-8-16(25-2)14(18)11-13/h4-8,10-11H,1,9H2,2-3H3.
What are the key properties of 3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide?
3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 396.40 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100545305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).