2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid

C12H13Cl2NO4S — CID 61372074

IUPAC2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO4S/c13-8-3-4-10(14)11(6-8)20(18,19)15-5-1-2-9(15)7-12(16)17/h3-4,6,9H,1-2,5,7H2,(H,16,17)
InChIKeyYPMPWTBCTLTLPI-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.62
Rot. Bonds4

About 2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid

2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid (PubChem CID 61372074) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
PubChem CID61372074
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO4S/c13-8-3-4-10(14)11(6-8)20(18,19)15-5-1-2-9(15)7-12(16)17/h3-4,6,9H,1-2,5,7H2,(H,16,17)
InChIKeyYPMPWTBCTLTLPI-UHFFFAOYSA-N
XLogP2.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 80674869
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
1-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 105400230
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61010119
2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61009148
2-[(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 95632899
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372459
[(2S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-diphenylmethanol
CID 100992317
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid (CID 61372074) is 2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The InChIKey is YPMPWTBCTLTLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c13-8-3-4-10(14)11(6-8)20(18,19)15-5-1-2-9(15)7-12(16)17/h3-4,6,9H,1-2,5,7H2,(H,16,17).
What are the key properties of 2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid?
2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid has a molecular weight of 338.21 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61372074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).