(2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine

C27H40N2O6S2 — CID 98161840

IUPAC(2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(C(C)(C)C)c3)[C@H](C)C2)cc1C(C)(C)C
InChIInChI=1S/C27H40N2O6S2/c1-19-18-28(36(30,31)20-10-12-24(34-8)22(16-20)26(2,3)4)14-15-29(19)37(32,33)21-11-13-25(35-9)23(17-21)27(5,6)7/h10-13,16-17,19H,14-15,18H2,1-9H3/t19-/m1/s1
InChIKeyJQWNHJJKMIAKOM-LJQANCHMSA-N
MW552.76 g/mol
LogP4.38
Rot. Bonds6

About (2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine

(2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine (PubChem CID 98161840) has the molecular formula C27H40N2O6S2 and a molecular weight of 552.76 g/mol. Its IUPAC name is (2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine
PubChem CID98161840
Molecular FormulaC27H40N2O6S2
Molecular Weight552.76 g/mol
Exact Mass552.23
IUPAC Name(2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(C(C)(C)C)c3)[C@H](C)C2)cc1C(C)(C)C
InChIInChI=1S/C27H40N2O6S2/c1-19-18-28(36(30,31)20-10-12-24(34-8)22(16-20)26(2,3)4)14-15-29(19)37(32,33)21-11-13-25(35-9)23(17-21)27(5,6)7/h10-13,16-17,19H,14-15,18H2,1-9H3/t19-/m1/s1
InChIKeyJQWNHJJKMIAKOM-LJQANCHMSA-N
XLogP4.38
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.76
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-bis[(4-methoxy-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 4598462
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine
CID 2896880
methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818549
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 15992527
(2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine
CID 92905831
(3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 35202417
1,4-bis[(4-chloro-2,5-dimethoxyphenyl)sulfonyl]-2-methylpiperazine
CID 44787244
2-methyl-1,4-bis[(4-propan-2-ylphenyl)sulfonyl]piperazine
CID 2899373
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
(2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine
CID 92853639

Frequently Asked Questions

What is the IUPAC name of (2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine?
The IUPAC name of (2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine (CID 98161840) is (2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine.
What is the SMILES notation for (2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine?
The canonical SMILES for (2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine is COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(C(C)(C)C)c3)[C@H](C)C2)cc1C(C)(C)C.
What is the InChIKey of (2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine?
The InChIKey is JQWNHJJKMIAKOM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H40N2O6S2/c1-19-18-28(36(30,31)20-10-12-24(34-8)22(16-20)26(2,3)4)14-15-29(19)37(32,33)21-11-13-25(35-9)23(17-21)27(5,6)7/h10-13,16-17,19H,14-15,18H2,1-9H3/t19-/m1/s1.
What are the key properties of (2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine?
(2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine has a molecular weight of 552.76 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine is sourced from PubChem (CID 98161840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).