[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate

C23H24N2O6S — CID 55540807

IUPAC[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(c2ccc(OC)cc2)C2CC2)c1
InChIInChI=1S/C23H24N2O6S/c1-3-13-24-32(28,29)20-6-4-5-18(14-20)23(27)31-15-21(26)25-22(16-7-8-16)17-9-11-19(30-2)12-10-17/h1,4-6,9-12,14,16,22,24H,7-8,13,15H2,2H3,(H,25,26)
InChIKeyLRISKQLQLKYYEB-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.03
Rot. Bonds10

About [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate

[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 55540807) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID55540807
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(c2ccc(OC)cc2)C2CC2)c1
InChIInChI=1S/C23H24N2O6S/c1-3-13-24-32(28,29)20-6-4-5-18(14-20)23(27)31-15-21(26)25-22(16-7-8-16)17-9-11-19(30-2)12-10-17/h1,4-6,9-12,14,16,22,24H,7-8,13,15H2,2H3,(H,25,26)
InChIKeyLRISKQLQLKYYEB-UHFFFAOYSA-N
XLogP2.03
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55524851
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42968334
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 8006710
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851731
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 55524246
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851740
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
CID 9330273
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55523378
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 55524114
N-[cyclopropyl(phenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 51334368
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 27201338
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536992

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate (CID 55540807) is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(c2ccc(OC)cc2)C2CC2)c1.
What is the InChIKey of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is LRISKQLQLKYYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-3-13-24-32(28,29)20-6-4-5-18(14-20)23(27)31-15-21(26)25-22(16-7-8-16)17-9-11-19(30-2)12-10-17/h1,4-6,9-12,14,16,22,24H,7-8,13,15H2,2H3,(H,25,26).
What are the key properties of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 456.52 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 55540807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).