N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide

C20H25N5O3S2 — CID 26368793

IUPACN-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
SMILESCc1cc(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c(C)n1C
InChIInChI=1S/C20H25N5O3S2/c1-14-11-17(15(2)23(14)3)18(26)13-29-20-22-21-19(24(20)4)12-25(30(5,27)28)16-9-7-6-8-10-16/h6-11H,12-13H2,1-5H3
InChIKeyQMBBRHFNFTZAMX-UHFFFAOYSA-N
MW447.59 g/mol
LogP2.71
Rot. Bonds8

About N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide

N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide (PubChem CID 26368793) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
PubChem CID26368793
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC NameN-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
SMILESCc1cc(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c(C)n1C
InChIInChI=1S/C20H25N5O3S2/c1-14-11-17(15(2)23(14)3)18(26)13-29-20-22-21-19(24(20)4)12-25(30(5,27)28)16-9-7-6-8-10-16/h6-11H,12-13H2,1-5H3
InChIKeyQMBBRHFNFTZAMX-UHFFFAOYSA-N
XLogP2.71
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide with MolForge

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Related Compounds

N-[[5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 92644113
N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 26368813
2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 26368790
2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 26368771
2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 26368685
2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 26368842
N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92644120
2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26368815
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 5136879
2-[[2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 50752356
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368837
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7814184

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide?
The IUPAC name of N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide (CID 26368793) is N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide is Cc1cc(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c(C)n1C.
What is the InChIKey of N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide?
The InChIKey is QMBBRHFNFTZAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-14-11-17(15(2)23(14)3)18(26)13-29-20-22-21-19(24(20)4)12-25(30(5,27)28)16-9-7-6-8-10-16/h6-11H,12-13H2,1-5H3.
What are the key properties of N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide?
N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide has a molecular weight of 447.59 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide is sourced from PubChem (CID 26368793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).