N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide

C24H19ClF3N3O4S — CID 18905421

IUPACN-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H19ClF3N3O4S/c1-2-21(23(33)30-20-11-8-15(25)12-19(20)24(26,27)28)36-18-5-3-4-16(13-18)29-22(32)14-6-9-17(10-7-14)31(34)35/h3-13,21H,2H2,1H3,(H,29,32)(H,30,33)
InChIKeyLNCDPOFKVVSMAO-UHFFFAOYSA-N
MW537.95 g/mol
LogP7.03
Rot. Bonds8

About N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905421) has the molecular formula C24H19ClF3N3O4S and a molecular weight of 537.95 g/mol. Its IUPAC name is N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID18905421
Molecular FormulaC24H19ClF3N3O4S
Molecular Weight537.95 g/mol
Exact Mass537.07
IUPAC NameN-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H19ClF3N3O4S/c1-2-21(23(33)30-20-11-8-15(25)12-19(20)24(26,27)28)36-18-5-3-4-16(13-18)29-22(32)14-6-9-17(10-7-14)31(34)35/h3-13,21H,2H2,1H3,(H,29,32)(H,30,33)
InChIKeyLNCDPOFKVVSMAO-UHFFFAOYSA-N
XLogP7.03
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.95
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905404
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905434
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905415
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
CID 18905709
4-nitro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18905455
3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18904701
N-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907137
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18902515
N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308934
4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 19318673

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 18905421) is N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide is CCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is LNCDPOFKVVSMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4S/c1-2-21(23(33)30-20-11-8-15(25)12-19(20)24(26,27)28)36-18-5-3-4-16(13-18)29-22(32)14-6-9-17(10-7-14)31(34)35/h3-13,21H,2H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 537.95 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).