N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide

C15H12BrFN2O4S — CID 100528931

IUPACN-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12BrFN2O4S/c1-2-9-18(15-8-3-11(16)10-14(15)17)24(22,23)13-6-4-12(5-7-13)19(20)21/h2-8,10H,1,9H2
InChIKeyGBEOTDANLDGVSG-UHFFFAOYSA-N
MW415.24 g/mol
LogP3.88
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide

N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 100528931) has the molecular formula C15H12BrFN2O4S and a molecular weight of 415.24 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID100528931
Molecular FormulaC15H12BrFN2O4S
Molecular Weight415.24 g/mol
Exact Mass413.97
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12BrFN2O4S/c1-2-9-18(15-8-3-11(16)10-14(15)17)24(22,23)13-6-4-12(5-7-13)19(20)21/h2-8,10H,1,9H2
InChIKeyGBEOTDANLDGVSG-UHFFFAOYSA-N
XLogP3.88
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100545305
N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528993
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477
N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100518825
N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100522140
N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100525941
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696
5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 78983210
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425
N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide
CID 100522809

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide (CID 100528931) is N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is GBEOTDANLDGVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O4S/c1-2-9-18(15-8-3-11(16)10-14(15)17)24(22,23)13-6-4-12(5-7-13)19(20)21/h2-8,10H,1,9H2.
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 415.24 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100528931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).