[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate

C19H17Cl3N2O5S — CID 46809147

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C19H17Cl3N2O5S/c1-10(18(25)23-17-9-15(21)14(20)8-16(17)22)29-19(26)11-3-2-4-13(7-11)30(27,28)24-12-5-6-12/h2-4,7-10,12,24H,5-6H2,1H3,(H,23,25)
InChIKeyHOWACFAMWXWLCS-UHFFFAOYSA-N
MW491.78 g/mol
LogP4.27
Rot. Bonds7

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate (PubChem CID 46809147) has the molecular formula C19H17Cl3N2O5S and a molecular weight of 491.78 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
PubChem CID46809147
Molecular FormulaC19H17Cl3N2O5S
Molecular Weight491.78 g/mol
Exact Mass489.99
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C19H17Cl3N2O5S/c1-10(18(25)23-17-9-15(21)14(20)8-16(17)22)29-19(26)11-3-2-4-13(7-11)30(27,28)24-12-5-6-12/h2-4,7-10,12,24H,5-6H2,1H3,(H,23,25)
InChIKeyHOWACFAMWXWLCS-UHFFFAOYSA-N
XLogP4.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.78
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809117
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23824667
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 43025432
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46625737
N-(5-acetamido-2-chlorophenyl)-3-(cyclopropylsulfamoyl)benzamide
CID 39851862
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792748
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46457201
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449982
1-pyridin-4-ylethyl 3-(cyclopropylsulfamoyl)benzoate
CID 56793355
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate
CID 42968876
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46625553

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate (CID 46809147) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate?
The InChIKey is HOWACFAMWXWLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O5S/c1-10(18(25)23-17-9-15(21)14(20)8-16(17)22)29-19(26)11-3-2-4-13(7-11)30(27,28)24-12-5-6-12/h2-4,7-10,12,24H,5-6H2,1H3,(H,23,25).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate has a molecular weight of 491.78 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 46809147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).