3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide

C21H28N2O6S — CID 95084840

IUPAC3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(C)c(C(=O)N3CCOCC3)oc2c(S(=O)(=O)NC[C@@H]2CCCO2)c1C
InChIInChI=1S/C21H28N2O6S/c1-13-11-17-15(3)18(21(24)23-6-9-27-10-7-23)29-19(17)20(14(13)2)30(25,26)22-12-16-5-4-8-28-16/h11,16,22H,4-10,12H2,1-3H3/t16-/m0/s1
InChIKeyVFAMHJYVMNEJIR-INIZCTEOSA-N
MW436.53 g/mol
LogP2.29
Rot. Bonds5

About 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide

3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide (PubChem CID 95084840) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide
PubChem CID95084840
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(C)c(C(=O)N3CCOCC3)oc2c(S(=O)(=O)NC[C@@H]2CCCO2)c1C
InChIInChI=1S/C21H28N2O6S/c1-13-11-17-15(3)18(21(24)23-6-9-27-10-7-23)29-19(17)20(14(13)2)30(25,26)22-12-16-5-4-8-28-16/h11,16,22H,4-10,12H2,1-3H3/t16-/m0/s1
InChIKeyVFAMHJYVMNEJIR-INIZCTEOSA-N
XLogP2.29
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-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-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 95084830
3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(2,4,6-trimethylphenyl)-1-benzofuran-7-sulfonamide
CID 53105268
3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide
CID 53105219
N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105283
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
2,3,4,5,6-pentamethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682485
azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 53105345
azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone
CID 53105341
morpholin-4-yl-[3,5,6-trimethyl-7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-benzofuran-2-yl]methanone
CID 95084842

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide?
The IUPAC name of 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide (CID 95084840) is 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide?
The canonical SMILES for 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide is Cc1cc2c(C)c(C(=O)N3CCOCC3)oc2c(S(=O)(=O)NC[C@@H]2CCCO2)c1C.
What is the InChIKey of 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide?
The InChIKey is VFAMHJYVMNEJIR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-13-11-17-15(3)18(21(24)23-6-9-27-10-7-23)29-19(17)20(14(13)2)30(25,26)22-12-16-5-4-8-28-16/h11,16,22H,4-10,12H2,1-3H3/t16-/m0/s1.
What are the key properties of 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide?
3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide has a molecular weight of 436.53 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 95084840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).