3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide

C22H30N2O5S — CID 95084830

IUPAC3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(C)c(C(=O)N3CCCCC3)oc2c(S(=O)(=O)NC[C@@H]2CCCO2)c1C
InChIInChI=1S/C22H30N2O5S/c1-14-12-18-16(3)19(22(25)24-9-5-4-6-10-24)29-20(18)21(15(14)2)30(26,27)23-13-17-8-7-11-28-17/h12,17,23H,4-11,13H2,1-3H3/t17-/m0/s1
InChIKeyJEVQRIMYDLXXFH-KRWDZBQOSA-N
MW434.56 g/mol
LogP3.44
Rot. Bonds5

About 3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide

3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide (PubChem CID 95084830) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
PubChem CID95084830
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(C)c(C(=O)N3CCCCC3)oc2c(S(=O)(=O)NC[C@@H]2CCCO2)c1C
InChIInChI=1S/C22H30N2O5S/c1-14-12-18-16(3)19(22(25)24-9-5-4-6-10-24)29-20(18)21(15(14)2)30(26,27)23-13-17-8-7-11-28-17/h12,17,23H,4-11,13H2,1-3H3/t17-/m0/s1
InChIKeyJEVQRIMYDLXXFH-KRWDZBQOSA-N
XLogP3.44
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide with MolForge

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Related Compounds

2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide
CID 95084846
3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide
CID 95084840
2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide
CID 53105383
N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105127
3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105213
azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 53105345
N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105169
2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105317
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105126
2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105310
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105052
2-(azepane-1-carbonyl)-N-(2-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105397

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The IUPAC name of 3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide (CID 95084830) is 3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The canonical SMILES for 3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide is Cc1cc2c(C)c(C(=O)N3CCCCC3)oc2c(S(=O)(=O)NC[C@@H]2CCCO2)c1C.
What is the InChIKey of 3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The InChIKey is JEVQRIMYDLXXFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-14-12-18-16(3)19(22(25)24-9-5-4-6-10-24)29-20(18)21(15(14)2)30(26,27)23-13-17-8-7-11-28-17/h12,17,23H,4-11,13H2,1-3H3/t17-/m0/s1.
What are the key properties of 3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide has a molecular weight of 434.56 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 95084830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).