N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide

C11H13FN2O4S — CID 112695020

IUPACN-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCC1CC1
InChIInChI=1S/C11H13FN2O4S/c12-9-2-1-3-10(11(9)14(15)16)19(17,18)13-7-6-8-4-5-8/h1-3,8,13H,4-7H2
InChIKeyDAPSNHALXPDCHQ-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.81
Rot. Bonds6

About N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide

N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 112695020) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID112695020
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC NameN-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCC1CC1
InChIInChI=1S/C11H13FN2O4S/c12-9-2-1-3-10(11(9)14(15)16)19(17,18)13-7-6-8-4-5-8/h1-3,8,13H,4-7H2
InChIKeyDAPSNHALXPDCHQ-UHFFFAOYSA-N
XLogP1.81
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.81
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

3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794131
N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115663345
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
CID 171743231
N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 103844648
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
N-(3-cyclopropylpropyl)-2-fluorobenzenesulfonamide
CID 115638756
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966171
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide (CID 112695020) is N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide is O=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCC1CC1.
What is the InChIKey of N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is DAPSNHALXPDCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c12-9-2-1-3-10(11(9)14(15)16)19(17,18)13-7-6-8-4-5-8/h1-3,8,13H,4-7H2.
What are the key properties of N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide?
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 288.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112695020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).