3-(prop-2-enoylamino)propyl butane-1-sulfonate

C10H19NO4S — CID 175208594

IUPAC3-(prop-2-enoylamino)propyl butane-1-sulfonate
SMILESC=CC(=O)NCCCOS(=O)(=O)CCCC
InChIInChI=1S/C10H19NO4S/c1-3-5-9-16(13,14)15-8-6-7-11-10(12)4-2/h4H,2-3,5-9H2,1H3,(H,11,12)
InChIKeyLETIMMHDAHQASX-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.83
Rot. Bonds9

About 3-(prop-2-enoylamino)propyl butane-1-sulfonate

3-(prop-2-enoylamino)propyl butane-1-sulfonate (PubChem CID 175208594) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-(prop-2-enoylamino)propyl butane-1-sulfonate.

Molecular Properties

Compound Name3-(prop-2-enoylamino)propyl butane-1-sulfonate
PubChem CID175208594
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-(prop-2-enoylamino)propyl butane-1-sulfonate
SMILESC=CC(=O)NCCCOS(=O)(=O)CCCC
InChIInChI=1S/C10H19NO4S/c1-3-5-9-16(13,14)15-8-6-7-11-10(12)4-2/h4H,2-3,5-9H2,1H3,(H,11,12)
InChIKeyLETIMMHDAHQASX-UHFFFAOYSA-N
XLogP0.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-butylprop-2-enamide;hydrofluoride
CID 174533496
propyl N-[3-(prop-2-enoylamino)propyl]sulfamate
CID 175159228
N-heptadecylprop-2-enamide
CID 20727742
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-butylprop-2-enamide;N-ethylethanamine
CID 22596658
carbonic acid;N-hexylprop-2-enamide
CID 22445987
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
butyl 4-(prop-2-enoylamino)butanoate
CID 170269473
propyl butane-1-sulfonate
CID 12843900
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid
CID 175014002
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enoylamino)propyl butane-1-sulfonate?
The IUPAC name of 3-(prop-2-enoylamino)propyl butane-1-sulfonate (CID 175208594) is 3-(prop-2-enoylamino)propyl butane-1-sulfonate.
What is the SMILES notation for 3-(prop-2-enoylamino)propyl butane-1-sulfonate?
The canonical SMILES for 3-(prop-2-enoylamino)propyl butane-1-sulfonate is C=CC(=O)NCCCOS(=O)(=O)CCCC.
What is the InChIKey of 3-(prop-2-enoylamino)propyl butane-1-sulfonate?
The InChIKey is LETIMMHDAHQASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-3-5-9-16(13,14)15-8-6-7-11-10(12)4-2/h4H,2-3,5-9H2,1H3,(H,11,12).
What are the key properties of 3-(prop-2-enoylamino)propyl butane-1-sulfonate?
3-(prop-2-enoylamino)propyl butane-1-sulfonate has a molecular weight of 249.33 g/mol, XLogP of 0.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoylamino)propyl butane-1-sulfonate is sourced from PubChem (CID 175208594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).