2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid

C11H15ClN2O4S — CID 62817489

IUPAC2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-4-14(11(2,3)10(15)16)19(17,18)8-6-5-7-13-9(8)12/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyNSPWCVIKPPFFJV-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.61
Rot. Bonds5

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

2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62817489) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid
PubChem CID62817489
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-4-14(11(2,3)10(15)16)19(17,18)8-6-5-7-13-9(8)12/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyNSPWCVIKPPFFJV-UHFFFAOYSA-N
XLogP1.61
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid (CID 62817489) is 2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid is CCN(C(C)(C)C(=O)O)S(=O)(=O)c1cccnc1Cl.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is NSPWCVIKPPFFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-4-14(11(2,3)10(15)16)19(17,18)8-6-5-7-13-9(8)12/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 306.77 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).