[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone

C22H29N3O3S2 — CID 15988657

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)c1C
InChIInChI=1S/C22H29N3O3S2/c1-17-5-3-6-20(18(17)2)23-12-14-24(15-13-23)22(26)19-8-10-25(11-9-19)30(27,28)21-7-4-16-29-21/h3-7,16,19H,8-15H2,1-2H3
InChIKeyGQVNFSJJMNRWLF-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.11
Rot. Bonds4

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 15988657) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
PubChem CID15988657
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)c1C
InChIInChI=1S/C22H29N3O3S2/c1-17-5-3-6-20(18(17)2)23-12-14-24(15-13-23)22(26)19-8-10-25(11-9-19)30(27,28)21-7-4-16-29-21/h3-7,16,19H,8-15H2,1-2H3
InChIKeyGQVNFSJJMNRWLF-UHFFFAOYSA-N
XLogP3.11
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (CID 15988657) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is GQVNFSJJMNRWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-17-5-3-6-20(18(17)2)23-12-14-24(15-13-23)22(26)19-8-10-25(11-9-19)30(27,28)21-7-4-16-29-21/h3-7,16,19H,8-15H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 447.63 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 15988657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).