N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide

C16H18FN3O4S — CID 119121981

IUPACN-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(CNCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1F
InChIInChI=1S/C16H18FN3O4S/c1-12-10-13(2-7-16(12)17)11-18-8-9-19-25(23,24)15-5-3-14(4-6-15)20(21)22/h2-7,10,18-19H,8-9,11H2,1H3
InChIKeyNGAZKGJJAHVPDL-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.11
Rot. Bonds8

About N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide

N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 119121981) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide
PubChem CID119121981
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC NameN-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(CNCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1F
InChIInChI=1S/C16H18FN3O4S/c1-12-10-13(2-7-16(12)17)11-18-8-9-19-25(23,24)15-5-3-14(4-6-15)20(21)22/h2-7,10,18-19H,8-9,11H2,1H3
InChIKeyNGAZKGJJAHVPDL-UHFFFAOYSA-N
XLogP2.11
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60704987
N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 18131225
1-fluoro-2-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 71732228
N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 119110475
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715824
N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide
CID 119124839
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111854270
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111853517
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085
N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide
CID 1260783

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide (CID 119121981) is N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide is Cc1cc(CNCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1F.
What is the InChIKey of N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is NGAZKGJJAHVPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-12-10-13(2-7-16(12)17)11-18-8-9-19-25(23,24)15-5-3-14(4-6-15)20(21)22/h2-7,10,18-19H,8-9,11H2,1H3.
What are the key properties of N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide?
N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 367.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 119121981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).