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

C24H26F3N5O3S — CID 134306505

IUPACN-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(N3CCN[C@@H](CO)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C24H26F3N5O3S/c1-15-5-3-6-16(2)22(15)23-18(24(25,26)27)9-10-19(29-23)31-36(34,35)21-8-4-7-20(30-21)32-12-11-28-17(13-32)14-33/h3-10,17,28,33H,11-14H2,1-2H3,(H,29,31)/t17-/m1/s1
InChIKeyYADCZFNYCDXLLB-QGZVFWFLSA-N
MW521.57 g/mol
LogP3.35
Rot. Bonds6

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

N-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide (PubChem CID 134306505) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide
PubChem CID134306505
Molecular FormulaC24H26F3N5O3S
Molecular Weight521.57 g/mol
Exact Mass521.17
IUPAC NameN-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(N3CCN[C@@H](CO)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C24H26F3N5O3S/c1-15-5-3-6-16(2)22(15)23-18(24(25,26)27)9-10-19(29-23)31-36(34,35)21-8-4-7-20(30-21)32-12-11-28-17(13-32)14-33/h3-10,17,28,33H,11-14H2,1-2H3,(H,29,31)/t17-/m1/s1
InChIKeyYADCZFNYCDXLLB-QGZVFWFLSA-N
XLogP3.35
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide?
The IUPAC name of N-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide (CID 134306505) is N-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide.
What is the SMILES notation for N-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide?
The canonical SMILES for N-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(N3CCN[C@@H](CO)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of N-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide?
The InChIKey is YADCZFNYCDXLLB-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-15-5-3-6-16(2)22(15)23-18(24(25,26)27)9-10-19(29-23)31-36(34,35)21-8-4-7-20(30-21)32-12-11-28-17(13-32)14-33/h3-10,17,28,33H,11-14H2,1-2H3,(H,29,31)/t17-/m1/s1.
What are the key properties of N-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide?
N-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide has a molecular weight of 521.57 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 134306505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).