2-(prop-2-enoylamino)undecane-1-sulfonic acid

C14H27NO4S — CID 156701088

IUPAC2-(prop-2-enoylamino)undecane-1-sulfonic acid
SMILESC=CC(=O)NC(CCCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C14H27NO4S/c1-3-5-6-7-8-9-10-11-13(12-20(17,18)19)15-14(16)4-2/h4,13H,2-3,5-12H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyNOPXRTJAAZFLJK-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.69
Rot. Bonds12

About 2-(prop-2-enoylamino)undecane-1-sulfonic acid

2-(prop-2-enoylamino)undecane-1-sulfonic acid (PubChem CID 156701088) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)undecane-1-sulfonic acid.

Molecular Properties

Compound Name2-(prop-2-enoylamino)undecane-1-sulfonic acid
PubChem CID156701088
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name2-(prop-2-enoylamino)undecane-1-sulfonic acid
SMILESC=CC(=O)NC(CCCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C14H27NO4S/c1-3-5-6-7-8-9-10-11-13(12-20(17,18)19)15-14(16)4-2/h4,13H,2-3,5-12H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyNOPXRTJAAZFLJK-UHFFFAOYSA-N
XLogP2.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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_2', 'substructure': 'N/A'}

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Related Compounds

N-tridecan-5-ylprop-2-enamide
CID 141277245
sodium 2-(prop-2-enoylamino)decane-1-sulfonate
CID 141391834
N-tetradecan-3-ylprop-2-enamide
CID 54185556
9-(prop-2-enoylamino)octadecanoic acid
CID 88669538
trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium
CID 141026004
2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid
CID 87948398
disodium;2-(prop-2-enoylamino)tetradecyl phosphate
CID 141476549
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
sodium 1-(prop-2-enoylamino)tetradecane-1-sulfonate
CID 141482595
potassium N-tetradecan-2-ylprop-2-enamide
CID 150704180
N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide
CID 175049953

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoylamino)undecane-1-sulfonic acid?
The IUPAC name of 2-(prop-2-enoylamino)undecane-1-sulfonic acid (CID 156701088) is 2-(prop-2-enoylamino)undecane-1-sulfonic acid.
What is the SMILES notation for 2-(prop-2-enoylamino)undecane-1-sulfonic acid?
The canonical SMILES for 2-(prop-2-enoylamino)undecane-1-sulfonic acid is C=CC(=O)NC(CCCCCCCCC)CS(=O)(=O)O.
What is the InChIKey of 2-(prop-2-enoylamino)undecane-1-sulfonic acid?
The InChIKey is NOPXRTJAAZFLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-3-5-6-7-8-9-10-11-13(12-20(17,18)19)15-14(16)4-2/h4,13H,2-3,5-12H2,1H3,(H,15,16)(H,17,18,19).
What are the key properties of 2-(prop-2-enoylamino)undecane-1-sulfonic acid?
2-(prop-2-enoylamino)undecane-1-sulfonic acid has a molecular weight of 305.44 g/mol, XLogP of 2.69, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)undecane-1-sulfonic acid is sourced from PubChem (CID 156701088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).