2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid

C16H21NO6S — CID 119246792

IUPAC2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid
SMILESCS(=O)(=O)C1(C(=O)NCc2cccc(OCC(=O)O)c2)CCCC1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)16(7-2-3-8-16)15(20)17-10-12-5-4-6-13(9-12)23-11-14(18)19/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyKYINZMIOJBZRGD-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.12
Rot. Bonds7

About 2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid

2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid (PubChem CID 119246792) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid
PubChem CID119246792
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid
SMILESCS(=O)(=O)C1(C(=O)NCc2cccc(OCC(=O)O)c2)CCCC1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)16(7-2-3-8-16)15(20)17-10-12-5-4-6-13(9-12)23-11-14(18)19/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyKYINZMIOJBZRGD-UHFFFAOYSA-N
XLogP1.12
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]methyl]phenoxy]acetic acid
CID 119246489
2-[3-[(spiro[2.2]pentane-2-carbonylamino)methyl]phenoxy]acetic acid
CID 122107946
1-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119302175
1-amino-N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]cyclopentane-1-carboxamide
CID 119283211
2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
CID 119246757
methyl 2-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenoxy]acetate
CID 119787093
1-amino-N-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 119740364
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
2-[3-[(2-acetamidopropanoylamino)methyl]phenoxy]acetic acid
CID 119246914
1-cyano-N-[(3-methoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 47117713
2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 119246551
2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125150216

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid (CID 119246792) is 2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid is CS(=O)(=O)C1(C(=O)NCc2cccc(OCC(=O)O)c2)CCCC1.
What is the InChIKey of 2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is KYINZMIOJBZRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-24(21,22)16(7-2-3-8-16)15(20)17-10-12-5-4-6-13(9-12)23-11-14(18)19/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid?
2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 355.41 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 119246792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).