(2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid

C18H26N2O5S — CID 119365115

IUPAC(2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H26N2O5S/c1-3-19(4-2)26(24,25)15-10-7-14(8-11-15)9-12-17(21)20-13-5-6-16(20)18(22)23/h7-8,10-11,16H,3-6,9,12-13H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyWDBXWLHZGQNZPH-INIZCTEOSA-N
MW382.48 g/mol
LogP1.73
Rot. Bonds8

About (2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365115) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365115
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H26N2O5S/c1-3-19(4-2)26(24,25)15-10-7-14(8-11-15)9-12-17(21)20-13-5-6-16(20)18(22)23/h7-8,10-11,16H,3-6,9,12-13H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyWDBXWLHZGQNZPH-INIZCTEOSA-N
XLogP1.73
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119649553
(2S)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 1457949
N,N-diethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 134008436
(2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 41273093
N,N-diethyl-4-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119489192
1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979
1-[3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 43241961
N,N-diethyl-4-[3-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55662128
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 119365115) is (2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid is CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WDBXWLHZGQNZPH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-19(4-2)26(24,25)15-10-7-14(8-11-15)9-12-17(21)20-13-5-6-16(20)18(22)23/h7-8,10-11,16H,3-6,9,12-13H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 382.48 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).