3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide

C16H15F3N4O5S — CID 24502548

IUPAC3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N4O5S/c17-16(18,19)10-2-1-3-11(8-10)22-15(24)6-7-21-13-5-4-12(29(20,27)28)9-14(13)23(25)26/h1-5,8-9,21H,6-7H2,(H,22,24)(H2,20,27,28)
InChIKeyCKZCEAUWFPTPCX-UHFFFAOYSA-N
MW432.38 g/mol
LogP2.70
Rot. Bonds7

About 3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide

3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 24502548) has the molecular formula C16H15F3N4O5S and a molecular weight of 432.38 g/mol. Its IUPAC name is 3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID24502548
Molecular FormulaC16H15F3N4O5S
Molecular Weight432.38 g/mol
Exact Mass432.07
IUPAC Name3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N4O5S/c17-16(18,19)10-2-1-3-11(8-10)22-15(24)6-7-21-13-5-4-12(29(20,27)28)9-14(13)23(25)26/h1-5,8-9,21H,6-7H2,(H,22,24)(H2,20,27,28)
InChIKeyCKZCEAUWFPTPCX-UHFFFAOYSA-N
XLogP2.70
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 52.70
H-Bond Donors ≤ 53
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-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55993883
N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24503032
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-[6-(diethylamino)-3-pyridinyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55964508
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 37322815
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 39969212

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide (CID 24502548) is 3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide is NS(=O)(=O)c1ccc(NCCC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CKZCEAUWFPTPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O5S/c17-16(18,19)10-2-1-3-11(8-10)22-15(24)6-7-21-13-5-4-12(29(20,27)28)9-14(13)23(25)26/h1-5,8-9,21H,6-7H2,(H,22,24)(H2,20,27,28).
What are the key properties of 3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide?
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 432.38 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 24502548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).