[4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C22H27N3O4S — CID 1307216

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C22H27N3O4S/c1-29-21-7-3-2-6-20(21)23-14-16-24(17-15-23)22(26)18-8-10-19(11-9-18)30(27,28)25-12-4-5-13-25/h2-3,6-11H,4-5,12-17H2,1H3
InChIKeyXMVPCPNRIPWWAN-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.44
Rot. Bonds5

About [4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 1307216) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID1307216
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C22H27N3O4S/c1-29-21-7-3-2-6-20(21)23-14-16-24(17-15-23)22(26)18-8-10-19(11-9-18)30(27,28)25-12-4-5-13-25/h2-3,6-11H,4-5,12-17H2,1H3
InChIKeyXMVPCPNRIPWWAN-UHFFFAOYSA-N
XLogP2.44
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 1307216) is [4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is XMVPCPNRIPWWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-29-21-7-3-2-6-20(21)23-14-16-24(17-15-23)22(26)18-8-10-19(11-9-18)30(27,28)25-12-4-5-13-25/h2-3,6-11H,4-5,12-17H2,1H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 429.54 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 1307216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).