dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate

C20H20Cl3NO6S — CID 22773076

IUPACdipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCC(C)OC(=O)c1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc(C(=O)OC(C)C)c1
InChIInChI=1S/C20H20Cl3NO6S/c1-10(2)29-19(25)12-5-13(20(26)30-11(3)4)7-14(6-12)24-31(27,28)18-9-16(22)15(21)8-17(18)23/h5-11,24H,1-4H3
InChIKeyRTWDODYGXHIJDZ-UHFFFAOYSA-N
MW508.81 g/mol
LogP5.58
Rot. Bonds7

About dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate

dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 22773076) has the molecular formula C20H20Cl3NO6S and a molecular weight of 508.81 g/mol. Its IUPAC name is dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID22773076
Molecular FormulaC20H20Cl3NO6S
Molecular Weight508.81 g/mol
Exact Mass507.01
IUPAC Namedipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCC(C)OC(=O)c1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc(C(=O)OC(C)C)c1
InChIInChI=1S/C20H20Cl3NO6S/c1-10(2)29-19(25)12-5-13(20(26)30-11(3)4)7-14(6-12)24-31(27,28)18-9-16(22)15(21)8-17(18)23/h5-11,24H,1-4H3
InChIKeyRTWDODYGXHIJDZ-UHFFFAOYSA-N
XLogP5.58
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.81
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl 5-[(2,5-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773045
dipropan-2-yl 5-[(4-propan-2-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773039
dipropan-2-yl 5-[(4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773030
dipropan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773036
4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate
CID 7477012
propan-2-yl 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
CID 46574592
propan-2-yl 3,5-dichlorobenzoate
CID 60642653
propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 43056299
2,4,5-trichloro-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 22773572
2,4,5-trichloro-N-(2-hydroxypropyl)benzenesulfonamide
CID 25252490
propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 132667641
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate (CID 22773076) is dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate is CC(C)OC(=O)c1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc(C(=O)OC(C)C)c1.
What is the InChIKey of dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is RTWDODYGXHIJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3NO6S/c1-10(2)29-19(25)12-5-13(20(26)30-11(3)4)7-14(6-12)24-31(27,28)18-9-16(22)15(21)8-17(18)23/h5-11,24H,1-4H3.
What are the key properties of dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 508.81 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22773076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).