2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride

C22H27ClF3N3O3S — CID 167339972

IUPAC2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCNCC2)cc1C(F)(F)F.Cl
InChIInChI=1S/C22H26F3N3O3S.ClH/c1-14-5-3-4-6-18(14)21(29)27-20-8-7-17(13-19(20)22(23,24)25)32(30,31)28-15(2)16-9-11-26-12-10-16;/h3-8,13,15-16,26,28H,9-12H2,1-2H3,(H,27,29);1H/t15-;/m1./s1
InChIKeyAKTIKVBQHBGLKJ-XFULWGLBSA-N
MW505.99 g/mol
LogP4.35
Rot. Bonds6

About 2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride

2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride (PubChem CID 167339972) has the molecular formula C22H27ClF3N3O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is 2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride
PubChem CID167339972
Molecular FormulaC22H27ClF3N3O3S
Molecular Weight505.99 g/mol
Exact Mass505.14
IUPAC Name2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCNCC2)cc1C(F)(F)F.Cl
InChIInChI=1S/C22H26F3N3O3S.ClH/c1-14-5-3-4-6-18(14)21(29)27-20-8-7-17(13-19(20)22(23,24)25)32(30,31)28-15(2)16-9-11-26-12-10-16;/h3-8,13,15-16,26,28H,9-12H2,1-2H3,(H,27,29);1H/t15-;/m1./s1
InChIKeyAKTIKVBQHBGLKJ-XFULWGLBSA-N
XLogP4.35
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.99
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The IUPAC name of 2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride (CID 167339972) is 2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride.
What is the SMILES notation for 2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The canonical SMILES for 2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCNCC2)cc1C(F)(F)F.Cl.
What is the InChIKey of 2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The InChIKey is AKTIKVBQHBGLKJ-XFULWGLBSA-N. The full InChI is InChI=1S/C22H26F3N3O3S.ClH/c1-14-5-3-4-6-18(14)21(29)27-20-8-7-17(13-19(20)22(23,24)25)32(30,31)28-15(2)16-9-11-26-12-10-16;/h3-8,13,15-16,26,28H,9-12H2,1-2H3,(H,27,29);1H/t15-;/m1./s1.
What are the key properties of 2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride?
2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride has a molecular weight of 505.99 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 167339972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).