trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C19H28N2O6S — CID 9230478

IUPACtrans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)COC(=O)[C@H]1C[C@@H]1C
InChIInChI=1S/C19H28N2O6S/c1-5-21(6-2)28(24,25)14-8-9-17(26-7-3)16(11-14)20-18(22)12-27-19(23)15-10-13(15)4/h8-9,11,13,15H,5-7,10,12H2,1-4H3,(H,20,22)/t13-,15-/m0/s1
InChIKeyQNTQSYLXSOZXPD-ZFWWWQNUSA-N
MW412.51 g/mol
LogP2.25
Rot. Bonds10

About trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230478) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID9230478
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Nametrans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)COC(=O)[C@H]1C[C@@H]1C
InChIInChI=1S/C19H28N2O6S/c1-5-21(6-2)28(24,25)14-8-9-17(26-7-3)16(11-14)20-18(22)12-27-19(23)15-10-13(15)4/h8-9,11,13,15H,5-7,10,12H2,1-4H3,(H,20,22)/t13-,15-/m0/s1
InChIKeyQNTQSYLXSOZXPD-ZFWWWQNUSA-N
XLogP2.25
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778150
cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778148
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-(methylamino)acetamide
CID 119683526
4-amino-N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]butanamide;hydrochloride
CID 119268072
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
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-ethoxyacetamide
CID 2947470
1-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-ethylthiourea
CID 8683228
trans-[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777147
trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778004
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 7717506
2-(2-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]acetamide
CID 8501669

Frequently Asked Questions

What is the IUPAC name of trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 9230478) is trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)COC(=O)[C@H]1C[C@@H]1C.
What is the InChIKey of trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is QNTQSYLXSOZXPD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-5-21(6-2)28(24,25)14-8-9-17(26-7-3)16(11-14)20-18(22)12-27-19(23)15-10-13(15)4/h8-9,11,13,15H,5-7,10,12H2,1-4H3,(H,20,22)/t13-,15-/m0/s1.
What are the key properties of trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[5-(diethylsulfamoyl)-2-ethoxyanilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).