N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride

C18H30ClN3O3S — CID 119577479

IUPACN,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCNC(C)C2)cc1.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-4-21(5-2)25(23,24)17-9-6-16(7-10-17)8-11-18(22)20-13-12-19-15(3)14-20;/h6-7,9-10,15,19H,4-5,8,11-14H2,1-3H3;1H
InChIKeyVSHZWKWYBHHYLU-UHFFFAOYSA-N
MW403.98 g/mol
LogP1.89
Rot. Bonds7

About N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride

N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride (PubChem CID 119577479) has the molecular formula C18H30ClN3O3S and a molecular weight of 403.98 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride
PubChem CID119577479
Molecular FormulaC18H30ClN3O3S
Molecular Weight403.98 g/mol
Exact Mass403.17
IUPAC NameN,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCNC(C)C2)cc1.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-4-21(5-2)25(23,24)17-9-6-16(7-10-17)8-11-18(22)20-13-12-19-15(3)14-20;/h6-7,9-10,15,19H,4-5,8,11-14H2,1-3H3;1H
InChIKeyVSHZWKWYBHHYLU-UHFFFAOYSA-N
XLogP1.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride (CID 119577479) is N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride is CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCNC(C)C2)cc1.Cl.
What is the InChIKey of N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride?
The InChIKey is VSHZWKWYBHHYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S.ClH/c1-4-21(5-2)25(23,24)17-9-6-16(7-10-17)8-11-18(22)20-13-12-19-15(3)14-20;/h6-7,9-10,15,19H,4-5,8,11-14H2,1-3H3;1H.
What are the key properties of N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride?
N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119577479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).