N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide

C11H12FN3O4S — CID 82854137

IUPACN-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CC#N)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12FN3O4S/c1-2-6-14(7-5-13)20(18,19)9-3-4-11(15(16)17)10(12)8-9/h3-4,8H,2,6-7H2,1H3
InChIKeyZOVVUBWHWHTOLD-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.66
Rot. Bonds6

About N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide

N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide (PubChem CID 82854137) has the molecular formula C11H12FN3O4S and a molecular weight of 301.30 g/mol. Its IUPAC name is N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
PubChem CID82854137
Molecular FormulaC11H12FN3O4S
Molecular Weight301.30 g/mol
Exact Mass301.05
IUPAC NameN-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CC#N)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12FN3O4S/c1-2-6-14(7-5-13)20(18,19)9-3-4-11(15(16)17)10(12)8-9/h3-4,8H,2,6-7H2,1H3
InChIKeyZOVVUBWHWHTOLD-UHFFFAOYSA-N
XLogP1.66
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82847137
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43328091
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
CID 61225483
N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide
CID 62021060
4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 82843671
3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 78970246
N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 84593754
N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide
CID 82854148
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
CID 82843672

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide (CID 82854137) is N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide is CCCN(CC#N)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide?
The InChIKey is ZOVVUBWHWHTOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O4S/c1-2-6-14(7-5-13)20(18,19)9-3-4-11(15(16)17)10(12)8-9/h3-4,8H,2,6-7H2,1H3.
What are the key properties of N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide?
N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide has a molecular weight of 301.30 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide is sourced from PubChem (CID 82854137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).