2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid

C16H22N2O6S — CID 119255649

IUPAC2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid
SMILESCS(=O)(=O)N1CCCC1C(=O)NCCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H22N2O6S/c1-25(22,23)18-10-2-3-14(18)16(21)17-9-8-12-4-6-13(7-5-12)24-11-15(19)20/h4-7,14H,2-3,8-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyGTZTUDSSOUGZLR-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.23
Rot. Bonds8

About 2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid

2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid (PubChem CID 119255649) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid
PubChem CID119255649
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid
SMILESCS(=O)(=O)N1CCCC1C(=O)NCCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H22N2O6S/c1-25(22,23)18-10-2-3-14(18)16(21)17-9-8-12-4-6-13(7-5-12)24-11-15(19)20/h4-7,14H,2-3,8-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyGTZTUDSSOUGZLR-UHFFFAOYSA-N
XLogP0.23
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51241320
(2S)-1-methylsulfonyl-N-(2-phenoxyethyl)piperidine-2-carboxamide
CID 33249875
4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247130
1-(5-methoxy-2-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43888306
2-[4-[2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]ethyl]phenoxy]acetic acid
CID 119255824
2-[4-[2-(oxolane-2-carbonylamino)ethyl]phenoxy]acetic acid
CID 119255885
N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 110753679
N-[2-(2-methoxyphenyl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51073763
2-[4-[2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenoxy]acetic acid
CID 119255611
N-[4-(2-amino-2-oxoethoxy)phenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 55564355
1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24663628

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid (CID 119255649) is 2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid is CS(=O)(=O)N1CCCC1C(=O)NCCc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid?
The InChIKey is GTZTUDSSOUGZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-25(22,23)18-10-2-3-14(18)16(21)17-9-8-12-4-6-13(7-5-12)24-11-15(19)20/h4-7,14H,2-3,8-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid?
2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid has a molecular weight of 370.43 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 119255649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).