N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide

C13H17FN2O4S — CID 103896429

IUPACN-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
SMILESCCC1(CNS(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H17FN2O4S/c1-3-13(4-5-13)8-15-21(19,20)10-6-9(2)12(14)11(7-10)16(17)18/h6-7,15H,3-5,8H2,1-2H3
InChIKeyJXJQVNBEXNVPBZ-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.51
Rot. Bonds6

About N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide

N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide (PubChem CID 103896429) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
PubChem CID103896429
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC NameN-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
SMILESCCC1(CNS(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H17FN2O4S/c1-3-13(4-5-13)8-15-21(19,20)10-6-9(2)12(14)11(7-10)16(17)18/h6-7,15H,3-5,8H2,1-2H3
InChIKeyJXJQVNBEXNVPBZ-UHFFFAOYSA-N
XLogP2.51
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 115421786
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421893
4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
CID 115421952
4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 103737613
4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 114099078

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide (CID 103896429) is N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide is CCC1(CNS(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The InChIKey is JXJQVNBEXNVPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-3-13(4-5-13)8-15-21(19,20)10-6-9(2)12(14)11(7-10)16(17)18/h6-7,15H,3-5,8H2,1-2H3.
What are the key properties of N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide has a molecular weight of 316.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 103896429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).