2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C19H19F3N4O5S — CID 4884990

IUPAC2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H19F3N4O5S/c20-19(21,22)13-6-7-16(17(10-13)26(28)29)23-12-18(27)24-14-4-3-5-15(11-14)32(30,31)25-8-1-2-9-25/h3-7,10-11,23H,1-2,8-9,12H2,(H,24,27)
InChIKeyVGCPUDUIZJZOGP-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.45
Rot. Bonds7

About 2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4884990) has the molecular formula C19H19F3N4O5S and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4884990
Molecular FormulaC19H19F3N4O5S
Molecular Weight472.45 g/mol
Exact Mass472.10
IUPAC Name2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H19F3N4O5S/c20-19(21,22)13-6-7-16(17(10-13)26(28)29)23-12-18(27)24-14-4-3-5-15(11-14)32(30,31)25-8-1-2-9-25/h3-7,10-11,23H,1-2,8-9,12H2,(H,24,27)
InChIKeyVGCPUDUIZJZOGP-UHFFFAOYSA-N
XLogP3.45
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110824776
2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 2916085
2-(2-chloroanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9098739
2-(2-methoxy-5-nitroanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4854756
2-(4-bromo-2-methylanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46797807
(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 9073638
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 3967856
N-(3-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 17494582
2-(2-nitrophenoxy)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810681
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 5185963
3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 15993096

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4884990) is 2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is VGCPUDUIZJZOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O5S/c20-19(21,22)13-6-7-16(17(10-13)26(28)29)23-12-18(27)24-14-4-3-5-15(11-14)32(30,31)25-8-1-2-9-25/h3-7,10-11,23H,1-2,8-9,12H2,(H,24,27).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 472.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4884990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).