N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide

C19H16F3N3O4S — CID 2917172

IUPACN-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide
SMILESO=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)17-12-15(25(26)27)6-8-18(17)23-9-10-24-30(28,29)16-7-5-13-3-1-2-4-14(13)11-16/h1-8,11-12,23-24H,9-10H2
InChIKeyJSVAAEQKBVFWBY-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.16
Rot. Bonds7

About N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide

N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide (PubChem CID 2917172) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide
PubChem CID2917172
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC NameN-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide
SMILESO=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)17-12-15(25(26)27)6-8-18(17)23-9-10-24-30(28,29)16-7-5-13-3-1-2-4-14(13)11-16/h1-8,11-12,23-24H,9-10H2
InChIKeyJSVAAEQKBVFWBY-UHFFFAOYSA-N
XLogP4.16
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.16
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-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
N-[2-(naphthalen-2-ylsulfonylamino)ethyl]naphthalene-2-sulfonamide
CID 30170513
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115631429
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115637419
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol
CID 47051887
N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119972561

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide (CID 2917172) is N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide is O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide?
The InChIKey is JSVAAEQKBVFWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c20-19(21,22)17-12-15(25(26)27)6-8-18(17)23-9-10-24-30(28,29)16-7-5-13-3-1-2-4-14(13)11-16/h1-8,11-12,23-24H,9-10H2.
What are the key properties of N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide?
N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide has a molecular weight of 439.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 2917172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).