6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide

C25H30N4O4S — CID 166716850

IUPAC6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(C(O)O)C3)n2)ccc1C
InChIInChI=1S/C25H30N4O4S/c1-17-8-4-5-9-19(17)23-18(2)12-13-20(26-23)28-34(32,33)22-11-6-10-21(27-22)29-15-7-14-25(3,16-29)24(30)31/h4-6,8-13,24,30-31H,7,14-16H2,1-3H3,(H,26,28)/t25-/m1/s1
InChIKeyKLWJQLDSCIOEKY-RUZDIDTESA-N
MW482.61 g/mol
LogP3.48
Rot. Bonds6

About 6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide

6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide (PubChem CID 166716850) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide
PubChem CID166716850
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(C(O)O)C3)n2)ccc1C
InChIInChI=1S/C25H30N4O4S/c1-17-8-4-5-9-19(17)23-18(2)12-13-20(26-23)28-34(32,33)22-11-6-10-21(27-22)29-15-7-14-25(3,16-29)24(30)31/h4-6,8-13,24,30-31H,7,14-16H2,1-3H3,(H,26,28)/t25-/m1/s1
InChIKeyKLWJQLDSCIOEKY-RUZDIDTESA-N
XLogP3.48
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134328854
(3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134306906
2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 154674700
1-[6-[[5-chloro-6-(2-phenylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 155046808
(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134308381
N-[5-chloro-6-(2-methylphenyl)-2-pyridinyl]-6-piperazin-1-ylpyridine-2-sulfonamide;hydrochloride
CID 134306979
2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid
CID 155046831
1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134306615
6-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134344533
1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134306728
6-(7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134328863
tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 134306526

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide?
The IUPAC name of 6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide (CID 166716850) is 6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide.
What is the SMILES notation for 6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide?
The canonical SMILES for 6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(C(O)O)C3)n2)ccc1C.
What is the InChIKey of 6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide?
The InChIKey is KLWJQLDSCIOEKY-RUZDIDTESA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-17-8-4-5-9-19(17)23-18(2)12-13-20(26-23)28-34(32,33)22-11-6-10-21(27-22)29-15-7-14-25(3,16-29)24(30)31/h4-6,8-13,24,30-31H,7,14-16H2,1-3H3,(H,26,28)/t25-/m1/s1.
What are the key properties of 6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide?
6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide has a molecular weight of 482.61 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-(dihydroxymethyl)-3-methylpiperidin-1-yl]-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]pyridine-2-sulfonamide is sourced from PubChem (CID 166716850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).