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

C21H25N3O5S — CID 18224972

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
SMILESCC(C(=O)Nc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H25N3O5S/c1-16(21(25)22-17-5-3-2-4-6-17)23-9-11-24(12-10-23)30(26,27)18-7-8-19-20(15-18)29-14-13-28-19/h2-8,15-16H,9-14H2,1H3,(H,22,25)
InChIKeyJKGQLWHWWDUKQH-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.79
Rot. Bonds5

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

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide (PubChem CID 18224972) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
PubChem CID18224972
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
SMILESCC(C(=O)Nc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H25N3O5S/c1-16(21(25)22-17-5-3-2-4-6-17)23-9-11-24(12-10-23)30(26,27)18-7-8-19-20(15-18)29-14-13-28-19/h2-8,15-16H,9-14H2,1H3,(H,22,25)
InChIKeyJKGQLWHWWDUKQH-UHFFFAOYSA-N
XLogP1.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
CID 55351317
N-(3,5-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylacetamide
CID 3284105
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide
CID 40919744
(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8688934
(2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 41119296
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-chlorophenyl)propanamide
CID 8512070
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 41155429
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30742953
(2R)-N-(3-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493165

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide (CID 18224972) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide is CC(C(=O)Nc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide?
The InChIKey is JKGQLWHWWDUKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-16(21(25)22-17-5-3-2-4-6-17)23-9-11-24(12-10-23)30(26,27)18-7-8-19-20(15-18)29-14-13-28-19/h2-8,15-16H,9-14H2,1H3,(H,22,25).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide has a molecular weight of 431.51 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 18224972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).