2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid

C16H23NO4S — CID 122099711

IUPAC2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid
SMILESCc1cccc(C2(NCCS(=O)(=O)CC(=O)O)CCCC2)c1
InChIInChI=1S/C16H23NO4S/c1-13-5-4-6-14(11-13)16(7-2-3-8-16)17-9-10-22(20,21)12-15(18)19/h4-6,11,17H,2-3,7-10,12H2,1H3,(H,18,19)
InChIKeyIBWPIOPPLLRRRE-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.85
Rot. Bonds7

About 2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid

2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid (PubChem CID 122099711) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid
PubChem CID122099711
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid
SMILESCc1cccc(C2(NCCS(=O)(=O)CC(=O)O)CCCC2)c1
InChIInChI=1S/C16H23NO4S/c1-13-5-4-6-14(11-13)16(7-2-3-8-16)17-9-10-22(20,21)12-15(18)19/h4-6,11,17H,2-3,7-10,12H2,1H3,(H,18,19)
InChIKeyIBWPIOPPLLRRRE-UHFFFAOYSA-N
XLogP1.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid?
The IUPAC name of 2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid (CID 122099711) is 2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid is Cc1cccc(C2(NCCS(=O)(=O)CC(=O)O)CCCC2)c1.
What is the InChIKey of 2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid?
The InChIKey is IBWPIOPPLLRRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13-5-4-6-14(11-13)16(7-2-3-8-16)17-9-10-22(20,21)12-15(18)19/h4-6,11,17H,2-3,7-10,12H2,1H3,(H,18,19).
What are the key properties of 2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid?
2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid has a molecular weight of 325.43 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid is sourced from PubChem (CID 122099711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).