2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid

C18H27N3O5S — CID 122100893

IUPAC2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(C2CC2)C(C)C(=O)O)cc1
InChIInChI=1S/C18H27N3O5S/c1-4-20(5-2)27(25,26)16-10-6-14(7-11-16)19-17(22)12-21(15-8-9-15)13(3)18(23)24/h6-7,10-11,13,15H,4-5,8-9,12H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyHIAKYMZBLHEHNN-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.59
Rot. Bonds10

About 2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid

2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid (PubChem CID 122100893) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid
PubChem CID122100893
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(C2CC2)C(C)C(=O)O)cc1
InChIInChI=1S/C18H27N3O5S/c1-4-20(5-2)27(25,26)16-10-6-14(7-11-16)19-17(22)12-21(15-8-9-15)13(3)18(23)24/h6-7,10-11,13,15H,4-5,8-9,12H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyHIAKYMZBLHEHNN-UHFFFAOYSA-N
XLogP1.59
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid
CID 122100767
2-[cyclopropyl(1-cyclopropylethyl)amino]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 46602367
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 21175312
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 55568469
2-bromo-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 46736589
N-[4-(diethylsulfamoyl)phenyl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 8901828
2-[[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2459457
N-(4-butan-2-ylphenyl)-2-[cyclopropyl(propan-2-yl)amino]acetamide
CID 112818363
trans-(1R,2R)-N-[4-(diethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 2112181
trans-(1S,2S)-N-[4-(diethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 2112182
N-[4-(diethylsulfamoyl)phenyl]-2-[[(2S)-2-hydroxypropyl]amino]acetamide
CID 2458881
2-bromo-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 107903298

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid (CID 122100893) is 2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid is CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(C2CC2)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is HIAKYMZBLHEHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-4-20(5-2)27(25,26)16-10-6-14(7-11-16)19-17(22)12-21(15-8-9-15)13(3)18(23)24/h6-7,10-11,13,15H,4-5,8-9,12H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid?
2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 397.50 g/mol, XLogP of 1.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122100893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).