1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine

C22H30N2O4S2 — CID 19684732

IUPAC1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C22H30N2O4S2/c1-4-5-6-20-9-11-21(12-10-20)29(25,26)23-13-15-24(16-14-23)30(27,28)22-17-18(2)7-8-19(22)3/h7-12,17H,4-6,13-16H2,1-3H3
InChIKeyYJEZXRSSTFYRAU-UHFFFAOYSA-N
MW450.63 g/mol
LogP3.34
Rot. Bonds7

About 1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine

1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine (PubChem CID 19684732) has the molecular formula C22H30N2O4S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
PubChem CID19684732
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC Name1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C22H30N2O4S2/c1-4-5-6-20-9-11-21(12-10-20)29(25,26)23-13-15-24(16-14-23)30(27,28)22-17-18(2)7-8-19(22)3/h7-12,17H,4-6,13-16H2,1-3H3
InChIKeyYJEZXRSSTFYRAU-UHFFFAOYSA-N
XLogP3.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
1-(4-butylphenyl)sulfonylpiperidin-4-one
CID 59565035
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
(3S)-N-(4-butylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780257
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
4-(4-hexylphenyl)sulfonylmorpholine
CID 84557725

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine (CID 19684732) is 1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine is CCCCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
The InChIKey is YJEZXRSSTFYRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-4-5-6-20-9-11-21(12-10-20)29(25,26)23-13-15-24(16-14-23)30(27,28)22-17-18(2)7-8-19(22)3/h7-12,17H,4-6,13-16H2,1-3H3.
What are the key properties of 1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine has a molecular weight of 450.63 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 19684732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).