N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide

C8H17NO4S — CID 107866738

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NC(CC)(CO)CO
InChIInChI=1S/C8H17NO4S/c1-3-5-14(12,13)9-8(4-2,6-10)7-11/h3,9-11H,1,4-7H2,2H3
InChIKeyJLIORHAQVRPHLU-UHFFFAOYSA-N
MW223.29 g/mol
LogP-0.77
Rot. Bonds7

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide (PubChem CID 107866738) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide
PubChem CID107866738
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NC(CC)(CO)CO
InChIInChI=1S/C8H17NO4S/c1-3-5-14(12,13)9-8(4-2,6-10)7-11/h3,9-11H,1,4-7H2,2H3
InChIKeyJLIORHAQVRPHLU-UHFFFAOYSA-N
XLogP-0.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(methylsulfamoylamino)propane-1,3-diol
CID 107866794
2-ethyl-2-(prop-2-enylamino)butan-1-ol
CID 62517970
2-ethyl-2-(prop-2-enylamino)propane-1,3-diol
CID 20751100
N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxyethanesulfonamide
CID 62521960
methyl N-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]carbamate
CID 107866829
N-(1-hydroxy-2-methylbutan-2-yl)ethanesulfonamide
CID 64555453
N-[3-(hydroxymethyl)pentan-3-yl]-2-(prop-2-enylamino)acetamide
CID 79278740
2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol
CID 103935626
N-[3-(hydroxymethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide
CID 62521426
methyl N-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]carbamate
CID 114464184
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N-prop-2-enylpropanamide
CID 107865308
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864487

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide (CID 107866738) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide is C=CCS(=O)(=O)NC(CC)(CO)CO.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide?
The InChIKey is JLIORHAQVRPHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-3-5-14(12,13)9-8(4-2,6-10)7-11/h3,9-11H,1,4-7H2,2H3.
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide has a molecular weight of 223.29 g/mol, XLogP of -0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 107866738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).