1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid

C10H14N2O4S — CID 142553634

IUPAC1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid
SMILESCCC(C(=O)NCc1ccccn1)S(=O)(=O)O
InChIInChI=1S/C10H14N2O4S/c1-2-9(17(14,15)16)10(13)12-7-8-5-3-4-6-11-8/h3-6,9H,2,7H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyHSAPJZBVMUIBPJ-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.36
Rot. Bonds5

About 1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid

1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid (PubChem CID 142553634) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid.

Molecular Properties

Compound Name1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid
PubChem CID142553634
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid
SMILESCCC(C(=O)NCc1ccccn1)S(=O)(=O)O
InChIInChI=1S/C10H14N2O4S/c1-2-9(17(14,15)16)10(13)12-7-8-5-3-4-6-11-8/h3-6,9H,2,7H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyHSAPJZBVMUIBPJ-UHFFFAOYSA-N
XLogP0.36
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-(pyridin-2-ylmethyl)butanamide
CID 5055685
2-(methylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 62637273
2-methyl-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]propanamide
CID 47126081
2-phenyl-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide
CID 110410528
(2R)-2-(methanesulfonamido)-4-methyl-N-(pyridin-2-ylmethyl)pentanamide
CID 94033690
(2S)-2-(3-chlorophenoxy)-N-(pyridin-2-ylmethyl)butanamide
CID 29057267
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 125054382
2-(4-methoxyphenoxy)-N-(pyridin-2-ylmethyl)butanamide
CID 25252608
2-ethylpyridine;methanesulfonic acid
CID 86038816
(2S)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 28771750
(2R)-2-acetamido-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 35511470
3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 81073177

Frequently Asked Questions

What is the IUPAC name of 1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid?
The IUPAC name of 1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid (CID 142553634) is 1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid.
What is the SMILES notation for 1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid?
The canonical SMILES for 1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid is CCC(C(=O)NCc1ccccn1)S(=O)(=O)O.
What is the InChIKey of 1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid?
The InChIKey is HSAPJZBVMUIBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-2-9(17(14,15)16)10(13)12-7-8-5-3-4-6-11-8/h3-6,9H,2,7H2,1H3,(H,12,13)(H,14,15,16).
What are the key properties of 1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid?
1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid has a molecular weight of 258.30 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid is sourced from PubChem (CID 142553634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).