N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C21H22F3N3O5S — CID 5110945

IUPACN-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22F3N3O5S/c1-14-9-10-18(12-19(14)27(29)30)33(31,32)26(13-20(28)25-16-6-2-3-7-16)17-8-4-5-15(11-17)21(22,23)24/h4-5,8-12,16H,2-3,6-7,13H2,1H3,(H,25,28)
InChIKeyVRSOHJATZFICJA-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.18
Rot. Bonds7

About N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 5110945) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID5110945
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC NameN-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22F3N3O5S/c1-14-9-10-18(12-19(14)27(29)30)33(31,32)26(13-20(28)25-16-6-2-3-7-16)17-8-4-5-15(11-17)21(22,23)24/h4-5,8-12,16H,2-3,6-7,13H2,1H3,(H,25,28)
InChIKeyVRSOHJATZFICJA-UHFFFAOYSA-N
XLogP4.18
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
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

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
N-cyclohexyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 43899793
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2286892
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-cyclopentylacetamide
CID 2883874
2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196587
2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexylpropanamide
CID 133261671
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-cyclopentylacetamide
CID 23932028
N-(3-cyclopentyloxypropyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 30215284
2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
CID 132641640
N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 21372296
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-cyclopentylacetamide
CID 30172800

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 5110945) is N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is VRSOHJATZFICJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S/c1-14-9-10-18(12-19(14)27(29)30)33(31,32)26(13-20(28)25-16-6-2-3-7-16)17-8-4-5-15(11-17)21(22,23)24/h4-5,8-12,16H,2-3,6-7,13H2,1H3,(H,25,28).
What are the key properties of N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 485.48 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[N-(4-methyl-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 5110945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).