[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C16H21ClN2O5S — CID 9407584

IUPAC[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C16H21ClN2O5S/c1-2-7-19(9-11-3-4-11)15(20)10-24-16(21)12-5-6-13(17)14(8-12)25(18,22)23/h5-6,8,11H,2-4,7,9-10H2,1H3,(H2,18,22,23)
InChIKeyJBJPREPDVMTYTQ-UHFFFAOYSA-N
MW388.87 g/mol
LogP1.79
Rot. Bonds8

About [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 9407584) has the molecular formula C16H21ClN2O5S and a molecular weight of 388.87 g/mol. Its IUPAC name is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID9407584
Molecular FormulaC16H21ClN2O5S
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C16H21ClN2O5S/c1-2-7-19(9-11-3-4-11)15(20)10-24-16(21)12-5-6-13(17)14(8-12)25(18,22)23/h5-6,8,11H,2-4,7,9-10H2,1H3,(H2,18,22,23)
InChIKeyJBJPREPDVMTYTQ-UHFFFAOYSA-N
XLogP1.79
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
4-chloro-N-(cyclopropylmethyl)-3-methylsulfonyl-N-propylbenzamide
CID 78785868
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326
2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
CID 114208715
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615168
N-(cyclopropylmethyl)-2-(3,4-dichlorophenyl)-N-propylacetamide
CID 78786076
3-chloro-N-(cyclopropylmethyl)-4-hydroxy-N-propylbenzamide
CID 60654225
cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832
[2-[butyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 9332349
[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate
CID 39902965
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568901

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 9407584) is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is CCCN(CC1CC1)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is JBJPREPDVMTYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5S/c1-2-7-19(9-11-3-4-11)15(20)10-24-16(21)12-5-6-13(17)14(8-12)25(18,22)23/h5-6,8,11H,2-4,7,9-10H2,1H3,(H2,18,22,23).
What are the key properties of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 388.87 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 9407584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).