N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide

C25H28N2O5S — CID 53105169

IUPACN-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2c(C)c(C)cc3c(C)c(C(=O)N4CCCCC4)oc23)c1
InChIInChI=1S/C25H28N2O5S/c1-15-13-21-17(3)22(25(29)27-11-6-5-7-12-27)32-23(21)24(16(15)2)33(30,31)26-20-10-8-9-19(14-20)18(4)28/h8-10,13-14,26H,5-7,11-12H2,1-4H3
InChIKeyKSVIJIJRZYLEDY-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.99
Rot. Bonds5

About N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide

N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide (PubChem CID 53105169) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
PubChem CID53105169
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC NameN-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2c(C)c(C)cc3c(C)c(C(=O)N4CCCCC4)oc23)c1
InChIInChI=1S/C25H28N2O5S/c1-15-13-21-17(3)22(25(29)27-11-6-5-7-12-27)32-23(21)24(16(15)2)33(30,31)26-20-10-8-9-19(14-20)18(4)28/h8-10,13-14,26H,5-7,11-12H2,1-4H3
InChIKeyKSVIJIJRZYLEDY-UHFFFAOYSA-N
XLogP4.99
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105105
N-(4-methoxyphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105118
2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105317
N-(3-chloro-4-fluorophenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105090
2-(azepane-1-carbonyl)-N-(2-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105397
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-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105392
N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105283
N-(4-chloro-2-fluorophenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105093
azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 53105345

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The IUPAC name of N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide (CID 53105169) is N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide.
What is the SMILES notation for N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The canonical SMILES for N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide is CC(=O)c1cccc(NS(=O)(=O)c2c(C)c(C)cc3c(C)c(C(=O)N4CCCCC4)oc23)c1.
What is the InChIKey of N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The InChIKey is KSVIJIJRZYLEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-15-13-21-17(3)22(25(29)27-11-6-5-7-12-27)32-23(21)24(16(15)2)33(30,31)26-20-10-8-9-19(14-20)18(4)28/h8-10,13-14,26H,5-7,11-12H2,1-4H3.
What are the key properties of N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide has a molecular weight of 468.58 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 53105169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).