N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride

C18H30ClN3O5S — CID 119595950

IUPACN-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C(C)N)C2)cc1OC.Cl
InChIInChI=1S/C18H29N3O5S.ClH/c1-13(19)14-5-4-10-21(12-14)18(22)8-9-20-27(23,24)15-6-7-16(25-2)17(11-15)26-3;/h6-7,11,13-14,20H,4-5,8-10,12,19H2,1-3H3;1H
InChIKeyGWHSDIPSJPVLQU-UHFFFAOYSA-N
MW435.97 g/mol
LogP1.38
Rot. Bonds8

About N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride

N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride (PubChem CID 119595950) has the molecular formula C18H30ClN3O5S and a molecular weight of 435.97 g/mol. Its IUPAC name is N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
PubChem CID119595950
Molecular FormulaC18H30ClN3O5S
Molecular Weight435.97 g/mol
Exact Mass435.16
IUPAC NameN-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C(C)N)C2)cc1OC.Cl
InChIInChI=1S/C18H29N3O5S.ClH/c1-13(19)14-5-4-10-21(12-14)18(22)8-9-20-27(23,24)15-6-7-16(25-2)17(11-15)26-3;/h6-7,11,13-14,20H,4-5,8-10,12,19H2,1-3H3;1H
InChIKeyGWHSDIPSJPVLQU-UHFFFAOYSA-N
XLogP1.38
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.97
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
CID 99815559
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 119594342
3,4-dimethoxy-N-[3-oxo-3-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propyl]benzenesulfonamide
CID 56532927
1-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55957937
3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490636
N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 9294843
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119593343
N-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 119520090
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide
CID 38376490
3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 46669645
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
CID 119593723

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride (CID 119595950) is N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride is COc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C(C)N)C2)cc1OC.Cl.
What is the InChIKey of N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride?
The InChIKey is GWHSDIPSJPVLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S.ClH/c1-13(19)14-5-4-10-21(12-14)18(22)8-9-20-27(23,24)15-6-7-16(25-2)17(11-15)26-3;/h6-7,11,13-14,20H,4-5,8-10,12,19H2,1-3H3;1H.
What are the key properties of N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride?
N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride has a molecular weight of 435.97 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119595950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).