N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide

C26H25Cl2N3O5S — CID 3284105

IUPACN-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C26H25Cl2N3O5S/c27-19-14-20(28)16-21(15-19)29-26(32)25(18-4-2-1-3-5-18)30-8-10-31(11-9-30)37(33,34)22-6-7-23-24(17-22)36-13-12-35-23/h1-7,14-17,25H,8-13H2,(H,29,32)
InChIKeyBUGPEFZOOLIPHO-UHFFFAOYSA-N
MW562.48 g/mol
LogP4.45
Rot. Bonds6

About N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide

N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 3284105) has the molecular formula C26H25Cl2N3O5S and a molecular weight of 562.48 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide
PubChem CID3284105
Molecular FormulaC26H25Cl2N3O5S
Molecular Weight562.48 g/mol
Exact Mass561.09
IUPAC NameN-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C26H25Cl2N3O5S/c27-19-14-20(28)16-21(15-19)29-26(32)25(18-4-2-1-3-5-18)30-8-10-31(11-9-30)37(33,34)22-6-7-23-24(17-22)36-13-12-35-23/h1-7,14-17,25H,8-13H2,(H,29,32)
InChIKeyBUGPEFZOOLIPHO-UHFFFAOYSA-N
XLogP4.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dichlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 4966840
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
CID 18224972
(2S)-N-(3,5-dichlorophenyl)-2-phenyl-2-piperidin-1-ylacetamide
CID 2563626
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3431872
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
(2S)-N-(3,5-dichlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2509327
(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8688934
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 4796543
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146
(2S)-N-(3,5-dichlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylacetamide
CID 51673367
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide (CID 3284105) is N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide is O=C(Nc1cc(Cl)cc(Cl)c1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide?
The InChIKey is BUGPEFZOOLIPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O5S/c27-19-14-20(28)16-21(15-19)29-26(32)25(18-4-2-1-3-5-18)30-8-10-31(11-9-30)37(33,34)22-6-7-23-24(17-22)36-13-12-35-23/h1-7,14-17,25H,8-13H2,(H,29,32).
What are the key properties of N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide?
N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 562.48 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 3284105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).