(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine

C20H24N2O4S — CID 8818673

IUPAC(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H24N2O4S/c1-21-10-11-22(18(15-21)16-6-3-2-4-7-16)27(23,24)17-8-9-19-20(14-17)26-13-5-12-25-19/h2-4,6-9,14,18H,5,10-13,15H2,1H3/t18-/m0/s1
InChIKeyWOWGYTUXAYBIEK-SFHVURJKSA-N
MW388.49 g/mol
LogP2.53
Rot. Bonds3

About (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine

(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine (PubChem CID 8818673) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine
PubChem CID8818673
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H24N2O4S/c1-21-10-11-22(18(15-21)16-6-3-2-4-7-16)27(23,24)17-8-9-19-20(14-17)26-13-5-12-25-19/h2-4,6-9,14,18H,5,10-13,15H2,1H3/t18-/m0/s1
InChIKeyWOWGYTUXAYBIEK-SFHVURJKSA-N
XLogP2.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methyl-2-phenylpiperazine
CID 53189148
1-(3,5-dichlorophenyl)sulfonyl-4-methyl-2-phenylpiperazine
CID 46820976
4-methyl-1-(4-methylsulfanylphenyl)sulfonyl-2-phenylpiperazine
CID 49238178
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one
CID 110200183
1-(4-cyclohexylphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride
CID 17434921
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 51883239
1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine
CID 154800979
1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride
CID 55386395
methyl 3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]sulfonylbenzoate
CID 31765455
4-methyl-1-methylsulfonyl-2-phenylpiperazine;hydrochloride
CID 47013193
(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 99324019
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 126772153

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine?
The IUPAC name of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine (CID 8818673) is (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine.
What is the SMILES notation for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine?
The canonical SMILES for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine is CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)[C@H](c2ccccc2)C1.
What is the InChIKey of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine?
The InChIKey is WOWGYTUXAYBIEK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-21-10-11-22(18(15-21)16-6-3-2-4-7-16)27(23,24)17-8-9-19-20(14-17)26-13-5-12-25-19/h2-4,6-9,14,18H,5,10-13,15H2,1H3/t18-/m0/s1.
What are the key properties of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine?
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine has a molecular weight of 388.49 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine is sourced from PubChem (CID 8818673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).