N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride

C16H26ClN3O4S — CID 119633825

IUPACN-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C16H25N3O4S.ClH/c1-2-23-14-5-7-15(8-6-14)24(21,22)18-10-9-16(20)19-11-3-4-13(19)12-17;/h5-8,13,18H,2-4,9-12,17H2,1H3;1H
InChIKeyUALAKTYTMQTAOI-UHFFFAOYSA-N
MW391.92 g/mol
LogP1.13
Rot. Bonds8

About N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride

N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride (PubChem CID 119633825) has the molecular formula C16H26ClN3O4S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
PubChem CID119633825
Molecular FormulaC16H26ClN3O4S
Molecular Weight391.92 g/mol
Exact Mass391.13
IUPAC NameN-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C16H25N3O4S.ClH/c1-2-23-14-5-7-15(8-6-14)24(21,22)18-10-9-16(20)19-11-3-4-13(19)12-17;/h5-8,13,18H,2-4,9-12,17H2,1H3;1H
InChIKeyUALAKTYTMQTAOI-UHFFFAOYSA-N
XLogP1.13
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]naphthalene-2-sulfonamide
CID 119633298
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119412585
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119631400
N-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]naphthalene-2-sulfonamide
CID 119468452
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119466604
1-[2-(aminomethyl)piperidin-1-yl]-2-(4-ethoxyphenoxy)ethanone;hydrochloride
CID 119468043
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119467317
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride
CID 119634497
N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride
CID 119611787
N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide
CID 119466628
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 119469736
N-[(2R)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458972

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride (CID 119633825) is N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride is CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2CN)cc1.Cl.
What is the InChIKey of N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride?
The InChIKey is UALAKTYTMQTAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S.ClH/c1-2-23-14-5-7-15(8-6-14)24(21,22)18-10-9-16(20)19-11-3-4-13(19)12-17;/h5-8,13,18H,2-4,9-12,17H2,1H3;1H.
What are the key properties of N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride?
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride has a molecular weight of 391.92 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119633825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).