3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide

C12H18FN3O4S — CID 115992208

IUPAC3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O4S/c1-9(2)15(3)8-7-14-21(19,20)11-6-4-5-10(13)12(11)16(17)18/h4-6,9,14H,7-8H2,1-3H3
InChIKeyNWYLBVIJHTWCRR-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.35
Rot. Bonds7

About 3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide

3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 115992208) has the molecular formula C12H18FN3O4S and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
PubChem CID115992208
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC Name3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O4S/c1-9(2)15(3)8-7-14-21(19,20)11-6-4-5-10(13)12(11)16(17)18/h4-6,9,14H,7-8H2,1-3H3
InChIKeyNWYLBVIJHTWCRR-UHFFFAOYSA-N
XLogP1.35
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.35
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'}

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Related Compounds

N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
CID 115624248
3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763672
3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115663345
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115770384
4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62640402
N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993170

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide (CID 115992208) is 3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide is CC(C)N(C)CCNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is NWYLBVIJHTWCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-9(2)15(3)8-7-14-21(19,20)11-6-4-5-10(13)12(11)16(17)18/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide?
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 319.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115992208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).