N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide

C21H24ClN3O5S — CID 17225692

IUPACN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24ClN3O5S/c22-17-2-4-18(5-3-17)31(27,28)23-8-7-21(26)25-11-9-24(10-12-25)14-16-1-6-19-20(13-16)30-15-29-19/h1-6,13,23H,7-12,14-15H2
InChIKeyYKUXXKSGJDWTOV-UHFFFAOYSA-N
MW465.96 g/mol
LogP2.08
Rot. Bonds7

About N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide

N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide (PubChem CID 17225692) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
PubChem CID17225692
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC NameN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24ClN3O5S/c22-17-2-4-18(5-3-17)31(27,28)23-8-7-21(26)25-11-9-24(10-12-25)14-16-1-6-19-20(13-16)30-15-29-19/h1-6,13,23H,7-12,14-15H2
InChIKeyYKUXXKSGJDWTOV-UHFFFAOYSA-N
XLogP2.08
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 24643461
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
CID 3717412
4-chloro-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 2242336
4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 24548002
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 126069344
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide
CID 3306180
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide
CID 6495040
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 26535228
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide (CID 17225692) is N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide?
The InChIKey is YKUXXKSGJDWTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c22-17-2-4-18(5-3-17)31(27,28)23-8-7-21(26)25-11-9-24(10-12-25)14-16-1-6-19-20(13-16)30-15-29-19/h1-6,13,23H,7-12,14-15H2.
What are the key properties of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide?
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide has a molecular weight of 465.96 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 17225692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).