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

C24H27ClN2O4S — CID 53105126

IUPACN-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1c(C)c(C)cc2c(C)c(C(=O)N3CCCCC3)oc12
InChIInChI=1S/C24H27ClN2O4S/c1-14-8-9-18(25)13-20(14)26-32(29,30)23-16(3)15(2)12-19-17(4)21(31-22(19)23)24(28)27-10-6-5-7-11-27/h8-9,12-13,26H,5-7,10-11H2,1-4H3
InChIKeyYGEVHXWQGXQJGL-UHFFFAOYSA-N
MW475.01 g/mol
LogP5.75
Rot. Bonds4

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

N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide (PubChem CID 53105126) has the molecular formula C24H27ClN2O4S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
PubChem CID53105126
Molecular FormulaC24H27ClN2O4S
Molecular Weight475.01 g/mol
Exact Mass474.14
IUPAC NameN-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1c(C)c(C)cc2c(C)c(C(=O)N3CCCCC3)oc12
InChIInChI=1S/C24H27ClN2O4S/c1-14-8-9-18(25)13-20(14)26-32(29,30)23-16(3)15(2)12-19-17(4)21(31-22(19)23)24(28)27-10-6-5-7-11-27/h8-9,12-13,26H,5-7,10-11H2,1-4H3
InChIKeyYGEVHXWQGXQJGL-UHFFFAOYSA-N
XLogP5.75
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105052
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-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105127
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
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-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105169
azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 53105345
2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105392

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide (CID 53105126) is N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide is Cc1ccc(Cl)cc1NS(=O)(=O)c1c(C)c(C)cc2c(C)c(C(=O)N3CCCCC3)oc12.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The InChIKey is YGEVHXWQGXQJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S/c1-14-8-9-18(25)13-20(14)26-32(29,30)23-16(3)15(2)12-19-17(4)21(31-22(19)23)24(28)27-10-6-5-7-11-27/h8-9,12-13,26H,5-7,10-11H2,1-4H3.
What are the key properties of N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide has a molecular weight of 475.01 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 53105126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).