N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide

C24H27ClN2O3S2 — CID 58504935

IUPACN-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide
SMILESCC1CCN(C(=O)C(CCc2ccccc2Cl)NS(=O)(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C24H27ClN2O3S2/c1-17-12-14-27(15-13-17)24(28)21(11-10-18-6-2-4-8-20(18)25)26-32(29,30)23-16-31-22-9-5-3-7-19(22)23/h2-9,16-17,21,26H,10-15H2,1H3
InChIKeyZBCOUZRUBAKGFD-UHFFFAOYSA-N
MW491.08 g/mol
LogP5.09
Rot. Bonds7

About N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide

N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide (PubChem CID 58504935) has the molecular formula C24H27ClN2O3S2 and a molecular weight of 491.08 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide
PubChem CID58504935
Molecular FormulaC24H27ClN2O3S2
Molecular Weight491.08 g/mol
Exact Mass490.12
IUPAC NameN-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide
SMILESCC1CCN(C(=O)C(CCc2ccccc2Cl)NS(=O)(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C24H27ClN2O3S2/c1-17-12-14-27(15-13-17)24(28)21(11-10-18-6-2-4-8-20(18)25)26-32(29,30)23-16-31-22-9-5-3-7-19(22)23/h2-9,16-17,21,26H,10-15H2,1H3
InChIKeyZBCOUZRUBAKGFD-UHFFFAOYSA-N
XLogP5.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide (CID 58504935) is N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide is CC1CCN(C(=O)C(CCc2ccccc2Cl)NS(=O)(=O)c2csc3ccccc23)CC1.
What is the InChIKey of N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide?
The InChIKey is ZBCOUZRUBAKGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S2/c1-17-12-14-27(15-13-17)24(28)21(11-10-18-6-2-4-8-20(18)25)26-32(29,30)23-16-31-22-9-5-3-7-19(22)23/h2-9,16-17,21,26H,10-15H2,1H3.
What are the key properties of N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide?
N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide has a molecular weight of 491.08 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 58504935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).