(2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid

C11H15ClN2O4S — CID 61142213

IUPAC(2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)c1cccnc1Cl)C(=O)O
InChIInChI=1S/C11H15ClN2O4S/c1-11(2,3)8(10(15)16)14-19(17,18)7-5-4-6-13-9(7)12/h4-6,8,14H,1-3H3,(H,15,16)/t8-/m1/s1
InChIKeyLKESFNOPCRBXNV-MRVPVSSYSA-N
MW306.77 g/mol
LogP1.51
Rot. Bonds4

About (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 61142213) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID61142213
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name(2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)c1cccnc1Cl)C(=O)O
InChIInChI=1S/C11H15ClN2O4S/c1-11(2,3)8(10(15)16)14-19(17,18)7-5-4-6-13-9(7)12/h4-6,8,14H,1-3H3,(H,15,16)/t8-/m1/s1
InChIKeyLKESFNOPCRBXNV-MRVPVSSYSA-N
XLogP1.51
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Pyridine-3-sulfonamido)propanoic acid
CID 24694896
2-(Pyridine-3-sulfonamido)acetic acid
CID 14676503
1-Pyridin-3-ylsulfonylazetidine-2-carboxylic acid
CID 46885598
(2S)-2-amino-3-(pyridin-3-ylsulfonylamino)butanedioic acid
CID 134149576
3-(6-Chloropyridine-3-sulfonamido)propanoic acid
CID 16227605
3-(2-Chloropyridine-3-sulfonamido)propanoic acid
CID 16227751
1-[(2-Chloropyridin-3-yl)sulfonyl]piperidine-4-carboxylic acid
CID 16227794
2-(N-ethyl-2-chloropyridine-3-sulfonamido)acetic acid
CID 54595111
2-chloro-N-(propan-2-yl)pyridine-3-sulfonamide
CID 1214509
N-(4-aminocyclohexyl)-6-chloropyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 176089466
methyl (2S)-2-(pyridin-2-ylsulfonylamino)pent-4-enoate
CID 15431612
methyl (2S)-3-methyl-2-(pyridin-2-ylsulfonylamino)butanoate
CID 122381292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid (CID 61142213) is (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NS(=O)(=O)c1cccnc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is LKESFNOPCRBXNV-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-11(2,3)8(10(15)16)14-19(17,18)7-5-4-6-13-9(7)12/h4-6,8,14H,1-3H3,(H,15,16)/t8-/m1/s1.
What are the key properties of (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 306.77 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61142213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).