(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C20H29N3O5S — CID 9357149

IUPAC(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C20H29N3O5S/c1-16(20(24)22-7-2-3-8-22)21-9-11-23(12-10-21)29(25,26)17-5-6-18-19(15-17)28-14-4-13-27-18/h5-6,15-16H,2-4,7-14H2,1H3/t16-/m0/s1
InChIKeyKIHDDSHDEDVQED-INIZCTEOSA-N
MW423.54 g/mol
LogP1.17
Rot. Bonds4

About (2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 9357149) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID9357149
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C20H29N3O5S/c1-16(20(24)22-7-2-3-8-22)21-9-11-23(12-10-21)29(25,26)17-5-6-18-19(15-17)28-14-4-13-27-18/h5-6,15-16H,2-4,7-14H2,1H3/t16-/m0/s1
InChIKeyKIHDDSHDEDVQED-INIZCTEOSA-N
XLogP1.17
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 42933319
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 9493876
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119762418
1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162670648
(2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 41119296
1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75399279
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
CID 18224972
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 41103121
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 9357149) is (2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is C[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of (2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KIHDDSHDEDVQED-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-16(20(24)22-7-2-3-8-22)21-9-11-23(12-10-21)29(25,26)17-5-6-18-19(15-17)28-14-4-13-27-18/h5-6,15-16H,2-4,7-14H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 423.54 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 9357149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).