2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid

C9H11ClN2O5S — CID 174719438

IUPAC2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N(c1cccnc1Cl)S(=O)(=O)O
InChIInChI=1S/C9H11ClN2O5S/c1-9(2,8(13)14)12(18(15,16)17)6-4-3-5-11-7(6)10/h3-5H,1-2H3,(H,13,14)(H,15,16,17)
InChIKeyRKITZCCPXKNFTR-UHFFFAOYSA-N
MW294.72 g/mol
LogP1.21
Rot. Bonds4

About 2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid

2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid (PubChem CID 174719438) has the molecular formula C9H11ClN2O5S and a molecular weight of 294.72 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid
PubChem CID174719438
Molecular FormulaC9H11ClN2O5S
Molecular Weight294.72 g/mol
Exact Mass294.01
IUPAC Name2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N(c1cccnc1Cl)S(=O)(=O)O
InChIInChI=1S/C9H11ClN2O5S/c1-9(2,8(13)14)12(18(15,16)17)6-4-3-5-11-7(6)10/h3-5H,1-2H3,(H,13,14)(H,15,16,17)
InChIKeyRKITZCCPXKNFTR-UHFFFAOYSA-N
XLogP1.21
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid (CID 174719438) is 2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid is CC(C)(C(=O)O)N(c1cccnc1Cl)S(=O)(=O)O.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid?
The InChIKey is RKITZCCPXKNFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O5S/c1-9(2,8(13)14)12(18(15,16)17)6-4-3-5-11-7(6)10/h3-5H,1-2H3,(H,13,14)(H,15,16,17).
What are the key properties of 2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid?
2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid has a molecular weight of 294.72 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid is sourced from PubChem (CID 174719438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).