N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide

C11H15FN2O4S — CID 112686204

IUPACN-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4S/c1-3-4-8-13(2)19(17,18)10-7-5-6-9(12)11(10)14(15)16/h5-7H,3-4,8H2,1-2H3
InChIKeySOTBJSAUNWRZBL-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.15
Rot. Bonds6

About N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide

N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 112686204) has the molecular formula C11H15FN2O4S and a molecular weight of 290.32 g/mol. Its IUPAC name is N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
PubChem CID112686204
Molecular FormulaC11H15FN2O4S
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC NameN-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4S/c1-3-4-8-13(2)19(17,18)10-7-5-6-9(12)11(10)14(15)16/h5-7H,3-4,8H2,1-2H3
InChIKeySOTBJSAUNWRZBL-UHFFFAOYSA-N
XLogP2.15
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.15
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

3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
CID 107199107
N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 115993200
3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115589530
methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate
CID 115589541
2-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]acetamide
CID 112686222
3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 115596412
N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993134
3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 115992192
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
5-bromo-N-butyl-N-methyl-2-nitrobenzenesulfonamide
CID 54902614
3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993611
N-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide (CID 112686204) is N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide is CCCCN(C)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is SOTBJSAUNWRZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S/c1-3-4-8-13(2)19(17,18)10-7-5-6-9(12)11(10)14(15)16/h5-7H,3-4,8H2,1-2H3.
What are the key properties of N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide?
N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 290.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112686204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).