azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone

C24H34N2O4S — CID 53105341

IUPACazepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone
SMILESCc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C24H34N2O4S/c1-16-9-13-26(14-10-16)31(28,29)23-18(3)17(2)15-20-19(4)21(30-22(20)23)24(27)25-11-7-5-6-8-12-25/h15-16H,5-14H2,1-4H3
InChIKeyJLTXGNCGYRITSN-UHFFFAOYSA-N
MW446.61 g/mol
LogP4.79
Rot. Bonds3

About azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone

azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone (PubChem CID 53105341) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone
PubChem CID53105341
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Nameazepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone
SMILESCc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C24H34N2O4S/c1-16-9-13-26(14-10-16)31(28,29)23-18(3)17(2)15-20-19(4)21(30-22(20)23)24(27)25-11-7-5-6-8-12-25/h15-16H,5-14H2,1-4H3
InChIKeyJLTXGNCGYRITSN-UHFFFAOYSA-N
XLogP4.79
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 53105345
azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55382126
3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 95084830
2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide
CID 95084846
2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105392
N-(4-methoxyphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105118
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105126
2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide
CID 53105383
2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide
CID 53105332
2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105317
2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105310
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 17466177

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone?
The IUPAC name of azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone (CID 53105341) is azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone is Cc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone?
The InChIKey is JLTXGNCGYRITSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-16-9-13-26(14-10-16)31(28,29)23-18(3)17(2)15-20-19(4)21(30-22(20)23)24(27)25-11-7-5-6-8-12-25/h15-16H,5-14H2,1-4H3.
What are the key properties of azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone?
azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone has a molecular weight of 446.61 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 53105341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).