N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide

C23H25FN2O5S — CID 53105283

IUPACN-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)c(C)cc3c(C)c(C(=O)N4CCOCC4)oc23)cc1F
InChIInChI=1S/C23H25FN2O5S/c1-13-5-6-17(12-19(13)24)25-32(28,29)22-15(3)14(2)11-18-16(4)20(31-21(18)22)23(27)26-7-9-30-10-8-26/h5-6,11-12,25H,7-10H2,1-4H3
InChIKeyBCFXUGGLAJZWBR-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.08
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide

N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide (PubChem CID 53105283) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide
PubChem CID53105283
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC NameN-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)c(C)cc3c(C)c(C(=O)N4CCOCC4)oc23)cc1F
InChIInChI=1S/C23H25FN2O5S/c1-13-5-6-17(12-19(13)24)25-32(28,29)22-15(3)14(2)11-18-16(4)20(31-21(18)22)23(27)26-7-9-30-10-8-26/h5-6,11-12,25H,7-10H2,1-4H3
InChIKeyBCFXUGGLAJZWBR-UHFFFAOYSA-N
XLogP4.08
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(2,4,6-trimethylphenyl)-1-benzofuran-7-sulfonamide
CID 53105268
N-(3-chloro-4-fluorophenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105090
2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105317
N-(4-methoxyphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105118
N-(3-bromophenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105105
N-(4-chloro-2-fluorophenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105093
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
N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105169
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105126
3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide
CID 95084840
3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide
CID 53105219

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide (CID 53105283) is N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide is Cc1ccc(NS(=O)(=O)c2c(C)c(C)cc3c(C)c(C(=O)N4CCOCC4)oc23)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide?
The InChIKey is BCFXUGGLAJZWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-13-5-6-17(12-19(13)24)25-32(28,29)22-15(3)14(2)11-18-16(4)20(31-21(18)22)23(27)26-7-9-30-10-8-26/h5-6,11-12,25H,7-10H2,1-4H3.
What are the key properties of N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide?
N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide has a molecular weight of 460.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 53105283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).