(4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone

C17H22N2O4S — CID 47071501

IUPAC(4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCN(S(C)(=O)=O)CC3)oc12
InChIInChI=1S/C17H22N2O4S/c1-11-5-6-12(2)15-14(11)13(3)16(23-15)17(20)18-7-9-19(10-8-18)24(4,21)22/h5-6H,7-10H2,1-4H3
InChIKeyAMCBKUOJNNCCBX-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.08
Rot. Bonds2

About (4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone

(4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone (PubChem CID 47071501) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
PubChem CID47071501
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCN(S(C)(=O)=O)CC3)oc12
InChIInChI=1S/C17H22N2O4S/c1-11-5-6-12(2)15-14(11)13(3)16(23-15)17(20)18-7-9-19(10-8-18)24(4,21)22/h5-6H,7-10H2,1-4H3
InChIKeyAMCBKUOJNNCCBX-UHFFFAOYSA-N
XLogP2.08
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

morpholin-4-yl-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 166191080
3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 56586204
3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide
CID 86878385
(3S)-1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxamide
CID 94649811
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119625360
[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 129009182
4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 119239343
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 119248212
[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 122151857
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 95736616

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone (CID 47071501) is (4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone is Cc1ccc(C)c2c(C)c(C(=O)N3CCN(S(C)(=O)=O)CC3)oc12.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
The InChIKey is AMCBKUOJNNCCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11-5-6-12(2)15-14(11)13(3)16(23-15)17(20)18-7-9-19(10-8-18)24(4,21)22/h5-6H,7-10H2,1-4H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
(4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone has a molecular weight of 350.44 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 47071501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).