N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide

C11H13FN2O4S — CID 113306304

IUPACN-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H13FN2O4S/c1-7-5-9(6-10(11(7)12)14(15)16)19(17,18)13(2)8-3-4-8/h5-6,8H,3-4H2,1-2H3
InChIKeyNVEICXCBRSCCBH-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.83
Rot. Bonds4

About N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide

N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 113306304) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID113306304
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC NameN-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H13FN2O4S/c1-7-5-9(6-10(11(7)12)14(15)16)19(17,18)13(2)8-3-4-8/h5-6,8H,3-4H2,1-2H3
InChIKeyNVEICXCBRSCCBH-UHFFFAOYSA-N
XLogP1.83
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
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-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
CID 115421903
5-[cyclopropyl(methyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81434882
N,3-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119966044
4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 115887101
4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide
CID 115421907
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854203
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312
4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341877
4-fluoro-3-methyl-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341876
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
N,3-dimethyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119979065

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide (CID 113306304) is N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C2CC2)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is NVEICXCBRSCCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c1-7-5-9(6-10(11(7)12)14(15)16)19(17,18)13(2)8-3-4-8/h5-6,8H,3-4H2,1-2H3.
What are the key properties of N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide?
N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 288.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 113306304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).