N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride

C21H26ClN3O6S — CID 18571746

IUPACN-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1.Cl
InChIInChI=1S/C21H25N3O6S.ClH/c1-28-17-3-5-18(6-4-17)31(26,27)24-12-10-23(11-13-24)9-8-22-21(25)16-2-7-19-20(14-16)30-15-29-19;/h2-7,14H,8-13,15H2,1H3,(H,22,25);1H
InChIKeyLPDXXEAZCORMJC-UHFFFAOYSA-N
MW483.97 g/mol
LogP1.58
Rot. Bonds7

About N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride

N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride (PubChem CID 18571746) has the molecular formula C21H26ClN3O6S and a molecular weight of 483.97 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
PubChem CID18571746
Molecular FormulaC21H26ClN3O6S
Molecular Weight483.97 g/mol
Exact Mass483.12
IUPAC NameN-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1.Cl
InChIInChI=1S/C21H25N3O6S.ClH/c1-28-17-3-5-18(6-4-17)31(26,27)24-12-10-23(11-13-24)9-8-22-21(25)16-2-7-19-20(14-16)30-15-29-19;/h2-7,14H,8-13,15H2,1H3,(H,22,25);1H
InChIKeyLPDXXEAZCORMJC-UHFFFAOYSA-N
XLogP1.58
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-diethoxy-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571748
N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726480
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 18571768
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 44827353
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide
CID 18582856
2,4-dimethoxy-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 18571741
2-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 18571753
2-methoxy-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571730
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylbenzamide;hydrochloride
CID 18571726
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 18571712
N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 41133523

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride (CID 18571746) is N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride is COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1.Cl.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The InChIKey is LPDXXEAZCORMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S.ClH/c1-28-17-3-5-18(6-4-17)31(26,27)24-12-10-23(11-13-24)9-8-22-21(25)16-2-7-19-20(14-16)30-15-29-19;/h2-7,14H,8-13,15H2,1H3,(H,22,25);1H.
What are the key properties of N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride has a molecular weight of 483.97 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride is sourced from PubChem (CID 18571746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).