(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine

C22H30N2O8S2 — CID 23654829

IUPAC(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C)N(S(=O)(=O)c3ccc(OC)c(OC)c3)C[C@H]2C)cc1OC
InChIInChI=1S/C22H30N2O8S2/c1-15-13-24(34(27,28)18-8-10-20(30-4)22(12-18)32-6)16(2)14-23(15)33(25,26)17-7-9-19(29-3)21(11-17)31-5/h7-12,15-16H,13-14H2,1-6H3/t15-,16+
InChIKeyDQUYYZAKCCYFEL-IYBDPMFKSA-N
MW514.62 g/mol
LogP2.19
Rot. Bonds8

About (2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine

(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine (PubChem CID 23654829) has the molecular formula C22H30N2O8S2 and a molecular weight of 514.62 g/mol. Its IUPAC name is (2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine.

Molecular Properties

Compound Name(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
PubChem CID23654829
Molecular FormulaC22H30N2O8S2
Molecular Weight514.62 g/mol
Exact Mass514.14
IUPAC Name(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C)N(S(=O)(=O)c3ccc(OC)c(OC)c3)C[C@H]2C)cc1OC
InChIInChI=1S/C22H30N2O8S2/c1-15-13-24(34(27,28)18-8-10-20(30-4)22(12-18)32-6)16(2)14-23(15)33(25,26)17-7-9-19(29-3)21(11-17)31-5/h7-12,15-16H,13-14H2,1-6H3/t15-,16+
InChIKeyDQUYYZAKCCYFEL-IYBDPMFKSA-N
XLogP2.19
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
(2R,5R)-4-(3-chloro-4-methoxyphenyl)sulfonyl-2,5-dimethylmorpholine
CID 51943139
(4R)-5-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 41187095
1,4-bis[(4-methoxy-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 4598462
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
(3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337513
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
4-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine
CID 110602206
[(2R,3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124688215
(2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 98161840
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine?
The IUPAC name of (2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine (CID 23654829) is (2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine.
What is the SMILES notation for (2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine?
The canonical SMILES for (2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine is COc1ccc(S(=O)(=O)N2C[C@H](C)N(S(=O)(=O)c3ccc(OC)c(OC)c3)C[C@H]2C)cc1OC.
What is the InChIKey of (2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine?
The InChIKey is DQUYYZAKCCYFEL-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H30N2O8S2/c1-15-13-24(34(27,28)18-8-10-20(30-4)22(12-18)32-6)16(2)14-23(15)33(25,26)17-7-9-19(29-3)21(11-17)31-5/h7-12,15-16H,13-14H2,1-6H3/t15-,16+.
What are the key properties of (2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine?
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine has a molecular weight of 514.62 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine is sourced from PubChem (CID 23654829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).