butane-2-sulfonic acid;ethane;N-ethylacetamide

C12H31NO4S — CID 144515848

IUPACbutane-2-sulfonic acid;ethane;N-ethylacetamide
SMILESCC.CC.CCC(C)S(=O)(=O)O.CCNC(C)=O
InChIInChI=1S/C4H9NO.C4H10O3S.2C2H6/c1-3-5-4(2)6;1-3-4(2)8(5,6)7;2*1-2/h3H2,1-2H3,(H,5,6);4H,3H2,1-2H3,(H,5,6,7);2*1-2H3
InChIKeyILUQVXWHDUWMBU-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.87
Rot. Bonds3

About butane-2-sulfonic acid;ethane;N-ethylacetamide

butane-2-sulfonic acid;ethane;N-ethylacetamide (PubChem CID 144515848) has the molecular formula C12H31NO4S and a molecular weight of 285.45 g/mol. Its IUPAC name is butane-2-sulfonic acid;ethane;N-ethylacetamide.

Molecular Properties

Compound Namebutane-2-sulfonic acid;ethane;N-ethylacetamide
PubChem CID144515848
Molecular FormulaC12H31NO4S
Molecular Weight285.45 g/mol
Exact Mass285.20
IUPAC Namebutane-2-sulfonic acid;ethane;N-ethylacetamide
SMILESCC.CC.CCC(C)S(=O)(=O)O.CCNC(C)=O
InChIInChI=1S/C4H9NO.C4H10O3S.2C2H6/c1-3-5-4(2)6;1-3-4(2)8(5,6)7;2*1-2/h3H2,1-2H3,(H,5,6);4H,3H2,1-2H3,(H,5,6,7);2*1-2H3
InChIKeyILUQVXWHDUWMBU-UHFFFAOYSA-N
XLogP2.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acamprosate
CID 71158
Acamprosate Calcium
CID 155434
Magnesium;bis(2-acetamidoethanesulfonate);dihydrate
CID 101042984
N-Acetyltaurine
CID 159864
N-(2-((4-((2-(Acetylamino)ethylthio)sulfonyl)butyl)sulfonylthio)ethyl)acetamide
CID 253388
Magnesium, bis(2-(acetylamino)ethanesulfonato-O1,O2)-, (T-4)-
CID 11703161
Magnesium;bis(2-acetamidoethanesulfonate);dihydrate
CID 142555267
Magnesium N-acetyl taurate
CID 158655510
Sodium 4-(2-acetamidoethyldithio)butanesulfinate
CID 23662353
3-Acetamidopropane-1-sulfonate
CID 3636249
4-(2-Acetamidoethyldithio)butanesulfinate
CID 29533
2-Acetamidoethane-1-sulfonic acid--magnesium (2/1)
CID 165362673

Frequently Asked Questions

What is the IUPAC name of butane-2-sulfonic acid;ethane;N-ethylacetamide?
The IUPAC name of butane-2-sulfonic acid;ethane;N-ethylacetamide (CID 144515848) is butane-2-sulfonic acid;ethane;N-ethylacetamide.
What is the SMILES notation for butane-2-sulfonic acid;ethane;N-ethylacetamide?
The canonical SMILES for butane-2-sulfonic acid;ethane;N-ethylacetamide is CC.CC.CCC(C)S(=O)(=O)O.CCNC(C)=O.
What is the InChIKey of butane-2-sulfonic acid;ethane;N-ethylacetamide?
The InChIKey is ILUQVXWHDUWMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.C4H10O3S.2C2H6/c1-3-5-4(2)6;1-3-4(2)8(5,6)7;2*1-2/h3H2,1-2H3,(H,5,6);4H,3H2,1-2H3,(H,5,6,7);2*1-2H3.
What are the key properties of butane-2-sulfonic acid;ethane;N-ethylacetamide?
butane-2-sulfonic acid;ethane;N-ethylacetamide has a molecular weight of 285.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2-sulfonic acid;ethane;N-ethylacetamide is sourced from PubChem (CID 144515848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).