(2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide

C21H27N3O6S — CID 41119296

IUPAC(2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
SMILESC[C@H](C(=O)NCc1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C21H27N3O6S/c1-16(21(25)22-15-17-4-2-11-28-17)23-7-9-24(10-8-23)31(26,27)18-5-6-19-20(14-18)30-13-3-12-29-19/h2,4-6,11,14,16H,3,7-10,12-13,15H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyHNFRQRMUKQWAFW-MRXNPFEDSA-N
MW449.53 g/mol
LogP1.45
Rot. Bonds6

About (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide

(2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 41119296) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
PubChem CID41119296
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name(2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
SMILESC[C@H](C(=O)NCc1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C21H27N3O6S/c1-16(21(25)22-15-17-4-2-11-28-17)23-7-9-24(10-8-23)31(26,27)18-5-6-19-20(14-18)30-13-3-12-29-19/h2,4-6,11,14,16H,3,7-10,12-13,15H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyHNFRQRMUKQWAFW-MRXNPFEDSA-N
XLogP1.45
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 39983079
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CID 40919744
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
CID 18224972
2-(4-cyclohexylpiperazin-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 3824270
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]propanamide
CID 30620235
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9493245
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 53281766
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8688934
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 41202197

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide (CID 41119296) is (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide is C[C@H](C(=O)NCc1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is HNFRQRMUKQWAFW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-16(21(25)22-15-17-4-2-11-28-17)23-7-9-24(10-8-23)31(26,27)18-5-6-19-20(14-18)30-13-3-12-29-19/h2,4-6,11,14,16H,3,7-10,12-13,15H2,1H3,(H,22,25)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide?
(2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 449.53 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 41119296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).