propyl 2-(prop-2-enoylamino)pentane-2-sulfonate

C11H21NO4S — CID 175545774

IUPACpropyl 2-(prop-2-enoylamino)pentane-2-sulfonate
SMILESC=CC(=O)NC(C)(CCC)S(=O)(=O)OCCC
InChIInChI=1S/C11H21NO4S/c1-5-8-11(4,12-10(13)7-3)17(14,15)16-9-6-2/h7H,3,5-6,8-9H2,1-2,4H3,(H,12,13)
InChIKeyNICHIUJPDMDNHM-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.56
Rot. Bonds8

About propyl 2-(prop-2-enoylamino)pentane-2-sulfonate

propyl 2-(prop-2-enoylamino)pentane-2-sulfonate (PubChem CID 175545774) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is propyl 2-(prop-2-enoylamino)pentane-2-sulfonate.

Molecular Properties

Compound Namepropyl 2-(prop-2-enoylamino)pentane-2-sulfonate
PubChem CID175545774
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namepropyl 2-(prop-2-enoylamino)pentane-2-sulfonate
SMILESC=CC(=O)NC(C)(CCC)S(=O)(=O)OCCC
InChIInChI=1S/C11H21NO4S/c1-5-8-11(4,12-10(13)7-3)17(14,15)16-9-6-2/h7H,3,5-6,8-9H2,1-2,4H3,(H,12,13)
InChIKeyNICHIUJPDMDNHM-UHFFFAOYSA-N
XLogP1.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-(prop-2-enoylamino)butane-2-sulfonate
CID 175545788
ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate
CID 174751414
sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride
CID 175299957
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238
azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
propyl N-[3-(prop-2-enoylamino)propyl]sulfamate
CID 175159228
N-(2-hydroxytridecan-2-yl)prop-2-enamide
CID 141282485
sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate
CID 175477829
2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate
CID 151282656
2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174519235
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
2-methyl-2-(prop-2-enoylamino)tetradecanoic acid
CID 175553153

Frequently Asked Questions

What is the IUPAC name of propyl 2-(prop-2-enoylamino)pentane-2-sulfonate?
The IUPAC name of propyl 2-(prop-2-enoylamino)pentane-2-sulfonate (CID 175545774) is propyl 2-(prop-2-enoylamino)pentane-2-sulfonate.
What is the SMILES notation for propyl 2-(prop-2-enoylamino)pentane-2-sulfonate?
The canonical SMILES for propyl 2-(prop-2-enoylamino)pentane-2-sulfonate is C=CC(=O)NC(C)(CCC)S(=O)(=O)OCCC.
What is the InChIKey of propyl 2-(prop-2-enoylamino)pentane-2-sulfonate?
The InChIKey is NICHIUJPDMDNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-5-8-11(4,12-10(13)7-3)17(14,15)16-9-6-2/h7H,3,5-6,8-9H2,1-2,4H3,(H,12,13).
What are the key properties of propyl 2-(prop-2-enoylamino)pentane-2-sulfonate?
propyl 2-(prop-2-enoylamino)pentane-2-sulfonate has a molecular weight of 263.36 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(prop-2-enoylamino)pentane-2-sulfonate is sourced from PubChem (CID 175545774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).