(2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid

C16H21ClN2O5S — CID 41273093

IUPAC(2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H21ClN2O5S/c1-3-18(4-2)25(23,24)11-7-8-13(17)12(10-11)15(20)19-9-5-6-14(19)16(21)22/h7-8,10,14H,3-6,9H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyRIYINDGGHPJVFE-AWEZNQCLSA-N
MW388.87 g/mol
LogP2.06
Rot. Bonds6

About (2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 41273093) has the molecular formula C16H21ClN2O5S and a molecular weight of 388.87 g/mol. Its IUPAC name is (2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID41273093
Molecular FormulaC16H21ClN2O5S
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC Name(2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H21ClN2O5S/c1-3-18(4-2)25(23,24)11-7-8-13(17)12(10-11)15(20)19-9-5-6-14(19)16(21)22/h7-8,10,14H,3-6,9H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyRIYINDGGHPJVFE-AWEZNQCLSA-N
XLogP2.06
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
(2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119365115
2-chloro-5-[cyclobutylmethyl(ethyl)sulfamoyl]benzoic acid
CID 107397553
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
(2S)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 1457949
3-(4-benzoylpiperidine-1-carbonyl)-4-chloro-N,N-diethylbenzenesulfonamide
CID 26080208
(2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
CID 41273099
1-[3-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 120782397
(2R)-1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 106500348
(2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 39977041
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
2-chloro-5-(diethylsulfamoyl)benzoate
CID 4206054

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 41273093) is (2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RIYINDGGHPJVFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClN2O5S/c1-3-18(4-2)25(23,24)11-7-8-13(17)12(10-11)15(20)19-9-5-6-14(19)16(21)22/h7-8,10,14H,3-6,9H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 388.87 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 41273093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).