6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide

C23H24F3N5O3S — CID 134306363

IUPAC6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN[C@@H](CO)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O3S/c1-15-5-2-3-6-17(15)22-18(23(24,25)26)9-10-19(28-22)30-35(33,34)21-8-4-7-20(29-21)31-12-11-27-16(13-31)14-32/h2-10,16,27,32H,11-14H2,1H3,(H,28,30)/t16-/m1/s1
InChIKeyZXZDNFMCVCVUSZ-MRXNPFEDSA-N
MW507.54 g/mol
LogP3.04
Rot. Bonds6

About 6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide

6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide (PubChem CID 134306363) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is 6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
PubChem CID134306363
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC Name6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN[C@@H](CO)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O3S/c1-15-5-2-3-6-17(15)22-18(23(24,25)26)9-10-19(28-22)30-35(33,34)21-8-4-7-20(29-21)31-12-11-27-16(13-31)14-32/h2-10,16,27,32H,11-14H2,1H3,(H,28,30)/t16-/m1/s1
InChIKeyZXZDNFMCVCVUSZ-MRXNPFEDSA-N
XLogP3.04
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The IUPAC name of 6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide (CID 134306363) is 6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide.
What is the SMILES notation for 6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The canonical SMILES for 6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN[C@@H](CO)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of 6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The InChIKey is ZXZDNFMCVCVUSZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-15-5-2-3-6-17(15)22-18(23(24,25)26)9-10-19(28-22)30-35(33,34)21-8-4-7-20(29-21)31-12-11-27-16(13-31)14-32/h2-10,16,27,32H,11-14H2,1H3,(H,28,30)/t16-/m1/s1.
What are the key properties of 6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide has a molecular weight of 507.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide is sourced from PubChem (CID 134306363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).