(2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C21H24ClNO4S — CID 142919537

IUPAC(2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCCCCC1C[C@H](C(=O)O)N(S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C21H24ClNO4S/c1-2-3-4-15-13-20(21(24)25)23(14-15)28(26,27)19-11-7-17(8-12-19)16-5-9-18(22)10-6-16/h5-12,15,20H,2-4,13-14H2,1H3,(H,24,25)/t15?,20-/m1/s1
InChIKeyQKEVUAIQDGCWFP-YQYDADCPSA-N
MW421.95 g/mol
LogP4.66
Rot. Bonds7

About (2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 142919537) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is (2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID142919537
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name(2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCCCCC1C[C@H](C(=O)O)N(S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C21H24ClNO4S/c1-2-3-4-15-13-20(21(24)25)23(14-15)28(26,27)19-11-7-17(8-12-19)16-5-9-18(22)10-6-16/h5-12,15,20H,2-4,13-14H2,1H3,(H,24,25)/t15?,20-/m1/s1
InChIKeyQKEVUAIQDGCWFP-YQYDADCPSA-N
XLogP4.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(2-oxopyrrolidin-1-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263191
(2R)-2-{[4-(4-chlorophenyl)benzene]sulfonamido}-3-phenylpropanoic acid
CID 25263183
(2R)-2-{[4-(4-chlorophenyl)benzene](methyl)sulfonamido}-3-phenylpropanoic acid
CID 25263184
(2R)-2-{[4-(4-chlorophenyl)benzene](2-phenylethyl)sulfonamido}-3-phenylpropanoic acid
CID 25263189
(2R)-2-{[4-(4-chlorophenyl)benzene][2-(2-oxopyrrolidin-1-yl)ethyl]sulfonamido}-3-phenylpropanoic acid
CID 25263190
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
((4'-Chloro-[1,1'-biphenyl]-4-yl)sulfonyl)phenylalanine
CID 44323170
(2S)-2-{[4-(4-chlorophenyl)benzene](methyl)sulfonamido}-3-phenylpropanoic acid
CID 25263185
(2R)-2-{[4-(4-chlorophenyl)benzene](cyclopropylmethyl)sulfonamido}-3-phenylpropanoic acid
CID 25263186
(2R)-2-{[4-(4-chlorophenyl)benzene](cyclohexylmethyl)sulfonamido}-3-phenylpropanoic acid
CID 25263187
(2R)-2-{benzyl[4-(4-chlorophenyl)benzene]sulfonamido}-3-phenylpropanoic acid
CID 25263188
(2R)-2-{[4-(4-chlorophenyl)benzene][2-(2-oxopyrrolidin-1-yl)ethyl]sulfonamido}-2-methyl-3-phenylpropanoic acid
CID 25263192

Frequently Asked Questions

What is the IUPAC name of (2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 142919537) is (2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is CCCCC1C[C@H](C(=O)O)N(S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of (2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is QKEVUAIQDGCWFP-YQYDADCPSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-2-3-4-15-13-20(21(24)25)23(14-15)28(26,27)19-11-7-17(8-12-19)16-5-9-18(22)10-6-16/h5-12,15,20H,2-4,13-14H2,1H3,(H,24,25)/t15?,20-/m1/s1.
What are the key properties of (2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 421.95 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142919537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).