N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide

C16H17FN2O4S — CID 154714101

IUPACN-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(N(CC(C)F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17FN2O4S/c1-12-3-5-14(6-4-12)18(11-13(2)17)24(22,23)16-9-7-15(8-10-16)19(20)21/h3-10,13H,11H2,1-2H3
InChIKeyQLKQWLWXRLTHCV-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.46
Rot. Bonds6

About N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide

N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide (PubChem CID 154714101) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
PubChem CID154714101
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC NameN-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(N(CC(C)F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17FN2O4S/c1-12-3-5-14(6-4-12)18(11-13(2)17)24(22,23)16-9-7-15(8-10-16)19(20)21/h3-10,13H,11H2,1-2H3
InChIKeyQLKQWLWXRLTHCV-UHFFFAOYSA-N
XLogP3.46
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.46
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

1-Benzyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1049874
4-methyl-N-{2-[(4-nitrophenyl)amino]ethyl}benzenesulfonamide
CID 2969582
3-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 3107289
1-[(4-Methylphenyl)sulfonyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2894909
N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide
CID 71584277
N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 71584278
4-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779388
N-benzyl-N-methyl-2-nitrobenzenesulfonamide
CID 818671
1,2,3,4-Tetrahydro-1-((4-nitrophenyl)sulfonyl)quinoline
CID 583393
1-[(4-Nitrobenzyl)sulfonyl]-4-phenylpiperazine
CID 1506691
4-[[4-(Dimethylamino)phenyl]methylamino]benzenesulfonamide
CID 2755712
4-[2-[(4-Nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide (CID 154714101) is N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide is Cc1ccc(N(CC(C)F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is QLKQWLWXRLTHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c1-12-3-5-14(6-4-12)18(11-13(2)17)24(22,23)16-9-7-15(8-10-16)19(20)21/h3-10,13H,11H2,1-2H3.
What are the key properties of N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 352.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoropropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 154714101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).