[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C14H18ClN3O6S — CID 2615149

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H18ClN3O6S/c1-8(2)6-17-14(21)18-12(19)7-24-13(20)9-3-4-10(15)11(5-9)25(16,22)23/h3-5,8H,6-7H2,1-2H3,(H2,16,22,23)(H2,17,18,19,21)
InChIKeyJVIMEJSCYMWLCV-UHFFFAOYSA-N
MW391.83 g/mol
LogP0.63
Rot. Bonds6

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 2615149) has the molecular formula C14H18ClN3O6S and a molecular weight of 391.83 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID2615149
Molecular FormulaC14H18ClN3O6S
Molecular Weight391.83 g/mol
Exact Mass391.06
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H18ClN3O6S/c1-8(2)6-17-14(21)18-12(19)7-24-13(20)9-3-4-10(15)11(5-9)25(16,22)23/h3-5,8H,6-7H2,1-2H3,(H2,16,22,23)(H2,17,18,19,21)
InChIKeyJVIMEJSCYMWLCV-UHFFFAOYSA-N
XLogP0.63
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502861
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 16521865
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538101
[2-(2-methylpropylamino)-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667112
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790099
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021673
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504422
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 2487334
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2116021
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2527547
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16598073
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 2615149) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is CC(C)CNC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is JVIMEJSCYMWLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O6S/c1-8(2)6-17-14(21)18-12(19)7-24-13(20)9-3-4-10(15)11(5-9)25(16,22)23/h3-5,8H,6-7H2,1-2H3,(H2,16,22,23)(H2,17,18,19,21).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 391.83 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 2615149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).