2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid

C14H17NO5S — CID 43656183

IUPAC2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N(CC(=O)O)CC2CC2)cc1
InChIInChI=1S/C14H17NO5S/c1-10(16)12-4-6-13(7-5-12)21(19,20)15(9-14(17)18)8-11-2-3-11/h4-7,11H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyYCTYHXDHADLYHE-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.37
Rot. Bonds7

About 2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid

2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid (PubChem CID 43656183) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid
PubChem CID43656183
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N(CC(=O)O)CC2CC2)cc1
InChIInChI=1S/C14H17NO5S/c1-10(16)12-4-6-13(7-5-12)21(19,20)15(9-14(17)18)8-11-2-3-11/h4-7,11H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyYCTYHXDHADLYHE-UHFFFAOYSA-N
XLogP1.37
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid (CID 43656183) is 2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid is CC(=O)c1ccc(S(=O)(=O)N(CC(=O)O)CC2CC2)cc1.
What is the InChIKey of 2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is YCTYHXDHADLYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10(16)12-4-6-13(7-5-12)21(19,20)15(9-14(17)18)8-11-2-3-11/h4-7,11H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid?
2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 43656183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).