4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid

C14H18ClNO5S — CID 146132875

IUPAC4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
SMILESO=C(O)CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C14H18ClNO5S/c15-12-10-11(22(19,20)16-7-1-2-8-16)5-6-13(12)21-9-3-4-14(17)18/h5-6,10H,1-4,7-9H2,(H,17,18)
InChIKeyHKZUZHBGOWLHRC-UHFFFAOYSA-N
MW347.82 g/mol
LogP2.37
Rot. Bonds7

About 4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid

4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid (PubChem CID 146132875) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
PubChem CID146132875
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
SMILESO=C(O)CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C14H18ClNO5S/c15-12-10-11(22(19,20)16-7-1-2-8-16)5-6-13(12)21-9-3-4-14(17)18/h5-6,10H,1-4,7-9H2,(H,17,18)
InChIKeyHKZUZHBGOWLHRC-UHFFFAOYSA-N
XLogP2.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4667285
4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid
CID 166180095
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 3306707
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 27161142
N-butyl-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 5104659
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 3599814
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide
CID 3950701
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(3-propan-2-yloxypropyl)acetamide
CID 126394799
2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 154841751
2-[2-chloro-4-(oxazinan-2-ylsulfonyl)phenoxy]acetic acid
CID 166249433
2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid
CID 136531151
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 5124062

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid?
The IUPAC name of 4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid (CID 146132875) is 4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid.
What is the SMILES notation for 4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid?
The canonical SMILES for 4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid is O=C(O)CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid?
The InChIKey is HKZUZHBGOWLHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c15-12-10-11(22(19,20)16-7-1-2-8-16)5-6-13(12)21-9-3-4-14(17)18/h5-6,10H,1-4,7-9H2,(H,17,18).
What are the key properties of 4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid?
4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid has a molecular weight of 347.82 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid is sourced from PubChem (CID 146132875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).