propyl N-[3-(prop-2-enoylamino)propyl]sulfamate

C9H18N2O4S — CID 175159228

IUPACpropyl N-[3-(prop-2-enoylamino)propyl]sulfamate
SMILESC=CC(=O)NCCCNS(=O)(=O)OCCC
InChIInChI=1S/C9H18N2O4S/c1-3-8-15-16(13,14)11-7-5-6-10-9(12)4-2/h4,11H,2-3,5-8H2,1H3,(H,10,12)
InChIKeyDQGZJLNGAMNVNK-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.06
Rot. Bonds9

About propyl N-[3-(prop-2-enoylamino)propyl]sulfamate

propyl N-[3-(prop-2-enoylamino)propyl]sulfamate (PubChem CID 175159228) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is propyl N-[3-(prop-2-enoylamino)propyl]sulfamate.

Molecular Properties

Compound Namepropyl N-[3-(prop-2-enoylamino)propyl]sulfamate
PubChem CID175159228
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Namepropyl N-[3-(prop-2-enoylamino)propyl]sulfamate
SMILESC=CC(=O)NCCCNS(=O)(=O)OCCC
InChIInChI=1S/C9H18N2O4S/c1-3-8-15-16(13,14)11-7-5-6-10-9(12)4-2/h4,11H,2-3,5-8H2,1H3,(H,10,12)
InChIKeyDQGZJLNGAMNVNK-UHFFFAOYSA-N
XLogP-0.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-(prop-2-enoylamino)propyl butane-1-sulfonate
CID 175208594
N-[3-(prop-2-enoylamino)propyl]propanamide
CID 45119504
N-butylprop-2-enamide;hydrofluoride
CID 174533496
N-heptadecylprop-2-enamide
CID 20727742
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[3-(hexylamino)propyl]prop-2-enamide
CID 87503959
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
carbonic acid;N-hexylprop-2-enamide
CID 22445987
N-butylprop-2-enamide;N-ethylethanamine
CID 22596658
N-[4-(propylamino)butyl]prop-2-enamide
CID 87503940
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
butyl 4-(prop-2-enoylamino)butanoate
CID 170269473

Frequently Asked Questions

What is the IUPAC name of propyl N-[3-(prop-2-enoylamino)propyl]sulfamate?
The IUPAC name of propyl N-[3-(prop-2-enoylamino)propyl]sulfamate (CID 175159228) is propyl N-[3-(prop-2-enoylamino)propyl]sulfamate.
What is the SMILES notation for propyl N-[3-(prop-2-enoylamino)propyl]sulfamate?
The canonical SMILES for propyl N-[3-(prop-2-enoylamino)propyl]sulfamate is C=CC(=O)NCCCNS(=O)(=O)OCCC.
What is the InChIKey of propyl N-[3-(prop-2-enoylamino)propyl]sulfamate?
The InChIKey is DQGZJLNGAMNVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-3-8-15-16(13,14)11-7-5-6-10-9(12)4-2/h4,11H,2-3,5-8H2,1H3,(H,10,12).
What are the key properties of propyl N-[3-(prop-2-enoylamino)propyl]sulfamate?
propyl N-[3-(prop-2-enoylamino)propyl]sulfamate has a molecular weight of 250.32 g/mol, XLogP of -0.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[3-(prop-2-enoylamino)propyl]sulfamate is sourced from PubChem (CID 175159228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).