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

C22H29N3O4S2 — CID 1168488

IUPAC1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1C
InChIInChI=1S/C22H29N3O4S2/c1-18-6-5-7-22(19(18)2)23-14-16-25(17-15-23)31(28,29)21-10-8-20(9-11-21)30(26,27)24-12-3-4-13-24/h5-11H,3-4,12-17H2,1-2H3
InChIKeyQZYRMKPLTBZTLK-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.60
Rot. Bonds5

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

1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine (PubChem CID 1168488) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
PubChem CID1168488
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1C
InChIInChI=1S/C22H29N3O4S2/c1-18-6-5-7-22(19(18)2)23-14-16-25(17-15-23)31(28,29)21-10-8-20(9-11-21)30(26,27)24-12-3-4-13-24/h5-11H,3-4,12-17H2,1-2H3
InChIKeyQZYRMKPLTBZTLK-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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine (CID 1168488) is 1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine is Cc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
The InChIKey is QZYRMKPLTBZTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-18-6-5-7-22(19(18)2)23-14-16-25(17-15-23)31(28,29)21-10-8-20(9-11-21)30(26,27)24-12-3-4-13-24/h5-11H,3-4,12-17H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
1-(2,3-dimethylphenyl)-4-(4-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-(2,3-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine is sourced from PubChem (CID 1168488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).