N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide

C13H11FN2O4S — CID 99695445

IUPACN-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(c1cccc(F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11FN2O4S/c1-15(12-4-2-3-10(14)9-12)21(19,20)13-7-5-11(6-8-13)16(17)18/h2-9H,1H3
InChIKeyRWLRHBOXAKQCTC-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.56
Rot. Bonds4

About N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide

N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 99695445) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
PubChem CID99695445
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC NameN-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(c1cccc(F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11FN2O4S/c1-15(12-4-2-3-10(14)9-12)21(19,20)13-7-5-11(6-8-13)16(17)18/h2-9H,1H3
InChIKeyRWLRHBOXAKQCTC-UHFFFAOYSA-N
XLogP2.56
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.56
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-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 75436098
N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 64585359
3-amino-4-chloro-N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 58022194
4-ethoxy-N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 99695461
N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66716549
N-(3-fluorophenyl)-N-methyl-2-(methylamino)pyridine-4-sulfonamide
CID 62157049
N-(3-fluorophenyl)-N-methylnitramide
CID 11062819
N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 11537316
N-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520963
N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide
CID 31818110
2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline
CID 62208380

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide (CID 99695445) is N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide is CN(c1cccc(F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is RWLRHBOXAKQCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c1-15(12-4-2-3-10(14)9-12)21(19,20)13-7-5-11(6-8-13)16(17)18/h2-9H,1H3.
What are the key properties of N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide?
N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 310.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 99695445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).