N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride

C12H26ClN3O4S — CID 120805326

IUPACN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride
SMILESCCOCCS(=O)(=O)NCC(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C12H25N3O4S.ClH/c1-3-19-6-7-20(17,18)14-8-11(16)15-5-4-12(2,9-13)10-15;/h14H,3-10,13H2,1-2H3;1H
InChIKeyYRWORZRKSKWTSV-UHFFFAOYSA-N
MW343.88 g/mol
LogP-0.44
Rot. Bonds8

About N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride

N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride (PubChem CID 120805326) has the molecular formula C12H26ClN3O4S and a molecular weight of 343.88 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride
PubChem CID120805326
Molecular FormulaC12H26ClN3O4S
Molecular Weight343.88 g/mol
Exact Mass343.13
IUPAC NameN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride
SMILESCCOCCS(=O)(=O)NCC(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C12H25N3O4S.ClH/c1-3-19-6-7-20(17,18)14-8-11(16)15-5-4-12(2,9-13)10-15;/h14H,3-10,13H2,1-2H3;1H
InChIKeyYRWORZRKSKWTSV-UHFFFAOYSA-N
XLogP-0.44
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-ethoxyethylsulfonyl)-3-methylpyrrolidin-3-yl]methanamine
CID 120777128
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone
CID 120803973
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-2-ethoxyethanesulfonamide
CID 119381316
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride
CID 120807504
2-ethoxy-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]ethanesulfonamide
CID 119647948
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride
CID 119634250
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 120809078
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one
CID 107160140
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride
CID 120808278
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
CID 120810105
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methylhexan-1-one;hydrochloride
CID 120803884
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 120805043

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride?
The IUPAC name of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride (CID 120805326) is N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride is CCOCCS(=O)(=O)NCC(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride?
The InChIKey is YRWORZRKSKWTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4S.ClH/c1-3-19-6-7-20(17,18)14-8-11(16)15-5-4-12(2,9-13)10-15;/h14H,3-10,13H2,1-2H3;1H.
What are the key properties of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride?
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride has a molecular weight of 343.88 g/mol, XLogP of -0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride is sourced from PubChem (CID 120805326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).