2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid

C13H16N2O5S — CID 60826728

IUPAC2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid
SMILESCS(=O)(=O)Nc1ccc(C(=O)N(CC(=O)O)C2CC2)cc1
InChIInChI=1S/C13H16N2O5S/c1-21(19,20)14-10-4-2-9(3-5-10)13(18)15(8-12(16)17)11-6-7-11/h2-5,11,14H,6-8H2,1H3,(H,16,17)
InChIKeyIALNNWLGJSXSAI-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.75
Rot. Bonds6

About 2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid

2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid (PubChem CID 60826728) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid
PubChem CID60826728
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid
SMILESCS(=O)(=O)Nc1ccc(C(=O)N(CC(=O)O)C2CC2)cc1
InChIInChI=1S/C13H16N2O5S/c1-21(19,20)14-10-4-2-9(3-5-10)13(18)15(8-12(16)17)11-6-7-11/h2-5,11,14H,6-8H2,1H3,(H,16,17)
InChIKeyIALNNWLGJSXSAI-UHFFFAOYSA-N
XLogP0.75
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid (CID 60826728) is 2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid is CS(=O)(=O)Nc1ccc(C(=O)N(CC(=O)O)C2CC2)cc1.
What is the InChIKey of 2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid?
The InChIKey is IALNNWLGJSXSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-21(19,20)14-10-4-2-9(3-5-10)13(18)15(8-12(16)17)11-6-7-11/h2-5,11,14H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid?
2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid has a molecular weight of 312.35 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid is sourced from PubChem (CID 60826728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).