1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride

C9H19ClN2O2S — CID 119963081

IUPAC1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
SMILESC=CCCS(=O)(=O)N1CCC(NC)C1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-3-4-7-14(12,13)11-6-5-9(8-11)10-2;/h3,9-10H,1,4-8H2,2H3;1H
InChIKeyXXNRKDMDSZJBGG-UHFFFAOYSA-N
MW254.78 g/mol
LogP0.61
Rot. Bonds5

About 1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride

1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride (PubChem CID 119963081) has the molecular formula C9H19ClN2O2S and a molecular weight of 254.78 g/mol. Its IUPAC name is 1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
PubChem CID119963081
Molecular FormulaC9H19ClN2O2S
Molecular Weight254.78 g/mol
Exact Mass254.09
IUPAC Name1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
SMILESC=CCCS(=O)(=O)N1CCC(NC)C1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-3-4-7-14(12,13)11-6-5-9(8-11)10-2;/h3,9-10H,1,4-8H2,2H3;1H
InChIKeyXXNRKDMDSZJBGG-UHFFFAOYSA-N
XLogP0.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfonyl-N-methylpyrrolidin-3-amine
CID 83698131
1-(2-ethoxyethylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300302
1-but-3-enylsulfonylpiperidin-4-amine
CID 119959235
(1-but-3-enylsulfonylpiperidin-4-yl)methanamine
CID 119963888
1-(1-but-3-enylsulfonylpiperidin-4-yl)ethanamine
CID 119974940
(3S)-1-ethylsulfonyl-N-methylpiperidin-3-amine
CID 94476004
(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665265
N-methyl-1-(3-methylbutylsulfonyl)piperidin-3-amine
CID 63856793
N-methyl-1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 119962995
1-but-3-enylsulfonyl-4-methylpyrrolidin-3-amine
CID 120585589
N-methyl-1-(1-propylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
CID 119977837
1-(cyclohexylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120715396

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride (CID 119963081) is 1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride is C=CCCS(=O)(=O)N1CCC(NC)C1.Cl.
What is the InChIKey of 1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
The InChIKey is XXNRKDMDSZJBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S.ClH/c1-3-4-7-14(12,13)11-6-5-9(8-11)10-2;/h3,9-10H,1,4-8H2,2H3;1H.
What are the key properties of 1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride has a molecular weight of 254.78 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfonyl-N-methylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119963081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).