(3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone

C22H25N3O4S — CID 30832793

IUPAC(3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)oc2c1ccc1ccccc12
InChIInChI=1S/C22H25N3O4S/c1-16-18-9-8-17-6-2-3-7-19(17)21(18)29-20(16)22(26)23-12-14-25(15-13-23)30(27,28)24-10-4-5-11-24/h2-3,6-9H,4-5,10-15H2,1H3
InChIKeyZDESIAQSTIRZCN-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.99
Rot. Bonds3

About (3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone

(3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 30832793) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
PubChem CID30832793
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)oc2c1ccc1ccccc12
InChIInChI=1S/C22H25N3O4S/c1-16-18-9-8-17-6-2-3-7-19(17)21(18)29-20(16)22(26)23-12-14-25(15-13-23)30(27,28)24-10-4-5-11-24/h2-3,6-9H,4-5,10-15H2,1H3
InChIKeyZDESIAQSTIRZCN-UHFFFAOYSA-N
XLogP2.99
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylbenzo[g][1]benzofuran-2-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 71904388
(4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone
CID 9070915
[4-(3-methoxyphenyl)piperazin-1-yl]-(3-methylbenzo[g][1]benzofuran-2-yl)methanone
CID 7494612
4-(3-methylbenzo[g][1]benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 119357933
azetidin-1-yl-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 17439317
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 30102573
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 16550736
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 27757613
(3-methylbenzo[g][1]benzofuran-2-yl)-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 112812254
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 9440318
2-[4-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51185326

Frequently Asked Questions

What is the IUPAC name of (3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone (CID 30832793) is (3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)oc2c1ccc1ccccc12.
What is the InChIKey of (3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is ZDESIAQSTIRZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-16-18-9-8-17-6-2-3-7-19(17)21(18)29-20(16)22(26)23-12-14-25(15-13-23)30(27,28)24-10-4-5-11-24/h2-3,6-9H,4-5,10-15H2,1H3.
What are the key properties of (3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?
(3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 427.53 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 30832793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).