1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine

C22H29N3O4S2 — CID 650477

IUPAC1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)c1
InChIInChI=1S/C22H29N3O4S2/c1-18-8-9-19(2)22(16-18)23-12-14-25(15-13-23)31(28,29)21-7-5-6-20(17-21)30(26,27)24-10-3-4-11-24/h5-9,16-17H,3-4,10-15H2,1-2H3
InChIKeyXGZCETJJNRDHMZ-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.60
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine

1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine (PubChem CID 650477) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
PubChem CID650477
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)c1
InChIInChI=1S/C22H29N3O4S2/c1-18-8-9-19(2)22(16-18)23-12-14-25(15-13-23)31(28,29)21-7-5-6-20(17-21)30(26,27)24-10-3-4-11-24/h5-9,16-17H,3-4,10-15H2,1-2H3
InChIKeyXGZCETJJNRDHMZ-UHFFFAOYSA-N
XLogP2.60
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
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CID 785540
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3714109
1-(4-methyl-3-pyrrolidin-1-ylphenyl)sulfonylpiperidine
CID 168512938
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
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CID 4678794
5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 18524431
1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1293254
1-(2,5-dimethylphenyl)-4-(4-pyrazol-1-ylphenyl)sulfonylpiperazine
CID 20914787
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20876188
1-(5-iodo-2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 59563961
1-(2,4-dimethylphenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 167932774

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine (CID 650477) is 1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
The InChIKey is XGZCETJJNRDHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-18-8-9-19(2)22(16-18)23-12-14-25(15-13-23)31(28,29)21-7-5-6-20(17-21)30(26,27)24-10-3-4-11-24/h5-9,16-17H,3-4,10-15H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine has a molecular weight of 463.63 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine is sourced from PubChem (CID 650477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).