[2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate

C19H18Cl2N2O5S — CID 4829065

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NC1CC1
InChIInChI=1S/C19H18Cl2N2O5S/c20-16-8-7-15(9-17(16)21)29(26,27)22-10-12-1-3-13(4-2-12)19(25)28-11-18(24)23-14-5-6-14/h1-4,7-9,14,22H,5-6,10-11H2,(H,23,24)
InChIKeyGPKLHRXKFXXDMN-UHFFFAOYSA-N
MW457.34 g/mol
LogP2.91
Rot. Bonds8

About [2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate

[2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate (PubChem CID 4829065) has the molecular formula C19H18Cl2N2O5S and a molecular weight of 457.34 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate
PubChem CID4829065
Molecular FormulaC19H18Cl2N2O5S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NC1CC1
InChIInChI=1S/C19H18Cl2N2O5S/c20-16-8-7-15(9-17(16)21)29(26,27)22-10-12-1-3-13(4-2-12)19(25)28-11-18(24)23-14-5-6-14/h1-4,7-9,14,22H,5-6,10-11H2,(H,23,24)
InChIKeyGPKLHRXKFXXDMN-UHFFFAOYSA-N
XLogP2.91
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 40571054
[2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599580
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
[2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 7880470
[2-(cyclopentylamino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828443
[2-(cyclohexylamino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2401305
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326
2-[4-(benzylsulfamoyl)phenoxy]-N-cyclopropylacetamide
CID 126197548
3,4-dichloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 5183211
[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 2366758
N-cyclopropyl-2-(3,4-dichlorophenyl)acetamide
CID 2682748
[2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377101

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate (CID 4829065) is [2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate is O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is GPKLHRXKFXXDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5S/c20-16-8-7-15(9-17(16)21)29(26,27)22-10-12-1-3-13(4-2-12)19(25)28-11-18(24)23-14-5-6-14/h1-4,7-9,14,22H,5-6,10-11H2,(H,23,24).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 457.34 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 4829065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).