cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

C17H23ClN2O5S — CID 7778148

IUPACcis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@H]2C[C@H]2C)c1
InChIInChI=1S/C17H23ClN2O5S/c1-4-20(5-2)26(23,24)12-6-7-14(18)15(9-12)19-16(21)10-25-17(22)13-8-11(13)3/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,19,21)/t11-,13+/m1/s1
InChIKeyJXXVBURTJUTVNT-YPMHNXCESA-N
MW402.90 g/mol
LogP2.51
Rot. Bonds8

About cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7778148) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7778148
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Namecis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@H]2C[C@H]2C)c1
InChIInChI=1S/C17H23ClN2O5S/c1-4-20(5-2)26(23,24)12-6-7-14(18)15(9-12)19-16(21)10-25-17(22)13-8-11(13)3/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,19,21)/t11-,13+/m1/s1
InChIKeyJXXVBURTJUTVNT-YPMHNXCESA-N
XLogP2.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778150
trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778004
trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230478
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
cis-[2-[[4-(diethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230601
cis-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020660
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 7717506
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 3513683
[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 4148507
cis-[2-(2,3-dichloroanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020700
[2-(2-chloroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557633
trans-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020632

Frequently Asked Questions

What is the IUPAC name of cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 7778148) is cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@H]2C[C@H]2C)c1.
What is the InChIKey of cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is JXXVBURTJUTVNT-YPMHNXCESA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-4-20(5-2)26(23,24)12-6-7-14(18)15(9-12)19-16(21)10-25-17(22)13-8-11(13)3/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,19,21)/t11-,13+/m1/s1.
What are the key properties of cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 402.90 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7778148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).