N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride

C17H28ClN3O5S — CID 119631400

IUPACN-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NCC(=O)N2CCCC2CN)cc1OCC.Cl
InChIInChI=1S/C17H27N3O5S.ClH/c1-3-24-15-8-7-14(10-16(15)25-4-2)26(22,23)19-12-17(21)20-9-5-6-13(20)11-18;/h7-8,10,13,19H,3-6,9,11-12,18H2,1-2H3;1H
InChIKeyUBBMENKASBAPNI-UHFFFAOYSA-N
MW421.95 g/mol
LogP1.13
Rot. Bonds9

About N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride

N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride (PubChem CID 119631400) has the molecular formula C17H28ClN3O5S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride
PubChem CID119631400
Molecular FormulaC17H28ClN3O5S
Molecular Weight421.95 g/mol
Exact Mass421.14
IUPAC NameN-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NCC(=O)N2CCCC2CN)cc1OCC.Cl
InChIInChI=1S/C17H27N3O5S.ClH/c1-3-24-15-8-7-14(10-16(15)25-4-2)26(22,23)19-12-17(21)20-9-5-6-13(20)11-18;/h7-8,10,13,19H,3-6,9,11-12,18H2,1-2H3;1H
InChIKeyUBBMENKASBAPNI-UHFFFAOYSA-N
XLogP1.13
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide
CID 119466628
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119633825
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119409785
[2-(aminomethyl)pyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119633406
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119632800
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide
CID 120658682
2-[(3,4-diethoxyphenyl)sulfonylamino]-N-piperidin-3-ylacetamide;hydrochloride
CID 119424877
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]naphthalene-2-sulfonamide
CID 119633298
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride
CID 119634250
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125119780
N-(2-amino-2-methylpropyl)-2-[(3,4-diethoxyphenyl)sulfonylamino]acetamide
CID 119626393
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 112995571

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride (CID 119631400) is N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride is CCOc1ccc(S(=O)(=O)NCC(=O)N2CCCC2CN)cc1OCC.Cl.
What is the InChIKey of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride?
The InChIKey is UBBMENKASBAPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5S.ClH/c1-3-24-15-8-7-14(10-16(15)25-4-2)26(22,23)19-12-17(21)20-9-5-6-13(20)11-18;/h7-8,10,13,19H,3-6,9,11-12,18H2,1-2H3;1H.
What are the key properties of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride?
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride has a molecular weight of 421.95 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119631400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).