2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide

C24H31N3O5S — CID 41202197

IUPAC2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H31N3O5S/c1-19(20-7-4-3-5-8-20)25(2)24(28)18-26-11-13-27(14-12-26)33(29,30)21-9-10-22-23(17-21)32-16-6-15-31-22/h3-5,7-10,17,19H,6,11-16,18H2,1-2H3/t19-/m0/s1
InChIKeyMVBSXULURKYFLT-IBGZPJMESA-N
MW473.60 g/mol
LogP2.37
Rot. Bonds6

About 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 41202197) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
PubChem CID41202197
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H31N3O5S/c1-19(20-7-4-3-5-8-20)25(2)24(28)18-26-11-13-27(14-12-26)33(29,30)21-9-10-22-23(17-21)32-16-6-15-31-22/h3-5,7-10,17,19H,6,11-16,18H2,1-2H3/t19-/m0/s1
InChIKeyMVBSXULURKYFLT-IBGZPJMESA-N
XLogP2.37
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-N-(1-phenylethyl)acetamide
CID 46560526
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 119135082
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 41154955
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8747981
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone
CID 41156580
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-methyl-N-(1-phenylethyl)acetamide
CID 55365337
(2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol
CID 51969151
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide (CID 41202197) is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide is C[C@@H](c1ccccc1)N(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is MVBSXULURKYFLT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-19(20-7-4-3-5-8-20)25(2)24(28)18-26-11-13-27(14-12-26)33(29,30)21-9-10-22-23(17-21)32-16-6-15-31-22/h3-5,7-10,17,19H,6,11-16,18H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 473.60 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 41202197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).