3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride

C18H24Cl2N4O3S — CID 154900458

IUPAC3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1ccncc1)c1cccc(S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C18H22N4O3S.2ClH/c23-18(21-9-6-15-4-7-19-8-5-15)16-2-1-3-17(14-16)26(24,25)22-12-10-20-11-13-22;;/h1-5,7-8,14,20H,6,9-13H2,(H,21,23);2*1H
InChIKeyLZIMWDFRPISCKP-UHFFFAOYSA-N
MW447.39 g/mol
LogP1.49
Rot. Bonds6

About 3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride

3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride (PubChem CID 154900458) has the molecular formula C18H24Cl2N4O3S and a molecular weight of 447.39 g/mol. Its IUPAC name is 3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride
PubChem CID154900458
Molecular FormulaC18H24Cl2N4O3S
Molecular Weight447.39 g/mol
Exact Mass446.09
IUPAC Name3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1ccncc1)c1cccc(S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C18H22N4O3S.2ClH/c23-18(21-9-6-15-4-7-19-8-5-15)16-2-1-3-17(14-16)26(24,25)22-12-10-20-11-13-22;;/h1-5,7-8,14,20H,6,9-13H2,(H,21,23);2*1H
InChIKeyLZIMWDFRPISCKP-UHFFFAOYSA-N
XLogP1.49
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-piperazin-1-ylsulfonylbenzohydrazide
CID 141457773
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N-[2-(4-aminophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide;hydrochloride
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N-[2-(3-hydroxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 52792200
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937
3-morpholin-4-ylsulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 2671800
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
3-fluoro-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125800
3-morpholin-4-ylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide
CID 27770200
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide
CID 108736551

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride?
The IUPAC name of 3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride (CID 154900458) is 3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride.
What is the SMILES notation for 3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride?
The canonical SMILES for 3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride is Cl.Cl.O=C(NCCc1ccncc1)c1cccc(S(=O)(=O)N2CCNCC2)c1.
What is the InChIKey of 3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride?
The InChIKey is LZIMWDFRPISCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S.2ClH/c23-18(21-9-6-15-4-7-19-8-5-15)16-2-1-3-17(14-16)26(24,25)22-12-10-20-11-13-22;;/h1-5,7-8,14,20H,6,9-13H2,(H,21,23);2*1H.
What are the key properties of 3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride?
3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride has a molecular weight of 447.39 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride is sourced from PubChem (CID 154900458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).