3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide

C25H27N5O3S — CID 134030637

IUPAC3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
SMILESCc1ccc(N(CCC(=O)NC(C)c2nnc3ccccn23)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27N5O3S/c1-18-7-11-21(12-8-18)30(34(32,33)22-13-9-19(2)10-14-22)17-15-24(31)26-20(3)25-28-27-23-6-4-5-16-29(23)25/h4-14,16,20H,15,17H2,1-3H3,(H,26,31)
InChIKeySPKQEUOPYHPPIK-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.81
Rot. Bonds8

About 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide

3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide (PubChem CID 134030637) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
PubChem CID134030637
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
SMILESCc1ccc(N(CCC(=O)NC(C)c2nnc3ccccn23)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27N5O3S/c1-18-7-11-21(12-8-18)30(34(32,33)22-13-9-19(2)10-14-22)17-15-24(31)26-20(3)25-28-27-23-6-4-5-16-29(23)25/h4-14,16,20H,15,17H2,1-3H3,(H,26,31)
InChIKeySPKQEUOPYHPPIK-UHFFFAOYSA-N
XLogP3.81
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide
CID 79200415
(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119243865
2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119225111
2-(4-methylphenoxy)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51247774
4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 78889026
4-oxo-4-phenyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 51247765
N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 120507664
4-(3-methylphenoxy)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 51247748
3-(4-methyl-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113141895
2-(6-methyl-3-pyridinyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 95285831
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(methylamino)propyl]propanamide
CID 120827257
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propan-2-ylacetamide
CID 51345314

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide?
The IUPAC name of 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide (CID 134030637) is 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide is Cc1ccc(N(CCC(=O)NC(C)c2nnc3ccccn23)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide?
The InChIKey is SPKQEUOPYHPPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-18-7-11-21(12-8-18)30(34(32,33)22-13-9-19(2)10-14-22)17-15-24(31)26-20(3)25-28-27-23-6-4-5-16-29(23)25/h4-14,16,20H,15,17H2,1-3H3,(H,26,31).
What are the key properties of 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide?
3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide has a molecular weight of 477.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide is sourced from PubChem (CID 134030637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).