(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone

C19H25N3O4S — CID 5091000

IUPAC(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C19H25N3O4S/c1-14-16-13-15(27(24,25)22-7-3-4-8-22)5-6-17(16)26-18(14)19(23)21-11-9-20(2)10-12-21/h5-6,13H,3-4,7-12H2,1-2H3
InChIKeyKMOTVZNUOQRSOK-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.91
Rot. Bonds3

About (4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone

(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone (PubChem CID 5091000) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
PubChem CID5091000
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C19H25N3O4S/c1-14-16-13-15(27(24,25)22-7-3-4-8-22)5-6-17(16)26-18(14)19(23)21-11-9-20(2)10-12-21/h5-6,13H,3-4,7-12H2,1-2H3
InChIKeyKMOTVZNUOQRSOK-UHFFFAOYSA-N
XLogP1.91
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 3243719
(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 4089524
(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 4061891
N-butan-2-yl-3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4059945
5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4246543
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 71904304
N-(4-fluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4526754
N-(2,3-dimethylphenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3530969
3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 5220536
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 2664104
3-methyl-5-pyrrolidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide
CID 3487710
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone (CID 5091000) is (4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCN(C)CC2)oc2ccc(S(=O)(=O)N3CCCC3)cc12.
What is the InChIKey of (4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
The InChIKey is KMOTVZNUOQRSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-14-16-13-15(27(24,25)22-7-3-4-8-22)5-6-17(16)26-18(14)19(23)21-11-9-20(2)10-12-21/h5-6,13H,3-4,7-12H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone has a molecular weight of 391.49 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 5091000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).