azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone

C22H30N2O4S — CID 53105345

IUPACazepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
SMILESCc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C22H30N2O4S/c1-15-14-18-17(3)19(22(25)23-10-6-4-5-7-11-23)28-20(18)21(16(15)2)29(26,27)24-12-8-9-13-24/h14H,4-13H2,1-3H3
InChIKeyMMPSLRIZRPAKNJ-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.16
Rot. Bonds3

About azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone

azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone (PubChem CID 53105345) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
PubChem CID53105345
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Nameazepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
SMILESCc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C22H30N2O4S/c1-15-14-18-17(3)19(22(25)23-10-6-4-5-7-11-23)28-20(18)21(16(15)2)29(26,27)24-12-8-9-13-24/h14H,4-13H2,1-3H3
InChIKeyMMPSLRIZRPAKNJ-UHFFFAOYSA-N
XLogP4.16
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone
CID 53105341
2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105392
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105126
N-(4-methoxyphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105118
2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide
CID 95084846
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
3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 95084830
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
N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105127
N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105169

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
The IUPAC name of azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone (CID 53105345) is azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone is Cc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)N2CCCC2)c1C.
What is the InChIKey of azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
The InChIKey is MMPSLRIZRPAKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-15-14-18-17(3)19(22(25)23-10-6-4-5-7-11-23)28-20(18)21(16(15)2)29(26,27)24-12-8-9-13-24/h14H,4-13H2,1-3H3.
What are the key properties of azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone has a molecular weight of 418.56 g/mol, XLogP of 4.16, 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-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 53105345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).