N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide

C24H27ClN2O4S — CID 22422464

IUPACN-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2Cl)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C24H27ClN2O4S/c1-15-10-16(2)14-27(13-15)32(29,30)19-8-9-22-20(11-19)17(3)23(31-22)24(28)26-12-18-6-4-5-7-21(18)25/h4-9,11,15-16H,10,12-14H2,1-3H3,(H,26,28)
InChIKeyPUDRHBJLNGSDRO-UHFFFAOYSA-N
MW475.01 g/mol
LogP4.99
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide

N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 22422464) has the molecular formula C24H27ClN2O4S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide
PubChem CID22422464
Molecular FormulaC24H27ClN2O4S
Molecular Weight475.01 g/mol
Exact Mass474.14
IUPAC NameN-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2Cl)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C24H27ClN2O4S/c1-15-10-16(2)14-27(13-15)32(29,30)19-8-9-22-20(11-19)17(3)23(31-22)24(28)26-12-18-6-4-5-7-21(18)25/h4-9,11,15-16H,10,12-14H2,1-3H3,(H,26,28)
InChIKeyPUDRHBJLNGSDRO-UHFFFAOYSA-N
XLogP4.99
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide (CID 22422464) is N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2ccccc2Cl)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is PUDRHBJLNGSDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S/c1-15-10-16(2)14-27(13-15)32(29,30)19-8-9-22-20(11-19)17(3)23(31-22)24(28)26-12-18-6-4-5-7-21(18)25/h4-9,11,15-16H,10,12-14H2,1-3H3,(H,26,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide?
N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 475.01 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 22422464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).