N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide

C10H10FN3O4S — CID 62092809

IUPACN-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
SMILESCC(CC#N)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H10FN3O4S/c1-7(4-5-12)13-19(17,18)10-6-8(14(15)16)2-3-9(10)11/h2-3,6-7,13H,4H2,1H3
InChIKeyPMAUXPWXCZIPLC-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.31
Rot. Bonds5

About N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide

N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide (PubChem CID 62092809) has the molecular formula C10H10FN3O4S and a molecular weight of 287.27 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
PubChem CID62092809
Molecular FormulaC10H10FN3O4S
Molecular Weight287.27 g/mol
Exact Mass287.04
IUPAC NameN-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
SMILESCC(CC#N)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H10FN3O4S/c1-7(4-5-12)13-19(17,18)10-6-8(14(15)16)2-3-9(10)11/h2-3,6-7,13H,4H2,1H3
InChIKeyPMAUXPWXCZIPLC-UHFFFAOYSA-N
XLogP1.31
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]propanoic acid
CID 54991572
N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 65314454
(2S,3R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104965162
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824112
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
CID 64539787
2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide
CID 106156998
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896
4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537671
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide
CID 64644430
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
[(2R)-2-[(2,5-difluorophenyl)sulfonylamino]propyl] (4-nitrophenyl) carbonate
CID 141028051

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide (CID 62092809) is N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide is CC(CC#N)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide?
The InChIKey is PMAUXPWXCZIPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O4S/c1-7(4-5-12)13-19(17,18)10-6-8(14(15)16)2-3-9(10)11/h2-3,6-7,13H,4H2,1H3.
What are the key properties of N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide?
N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide has a molecular weight of 287.27 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62092809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).