N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide

C22H25N5O3S2 — CID 46270869

IUPACN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(N(Cc2nnc(SCC(=O)N3CCc4ccccc43)n2C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H25N5O3S2/c1-16-8-10-18(11-9-16)27(32(3,29)30)14-20-23-24-22(25(20)2)31-15-21(28)26-13-12-17-6-4-5-7-19(17)26/h4-11H,12-15H2,1-3H3
InChIKeySNXUFMVWSDTCHA-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.77
Rot. Bonds7

About N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide

N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide (PubChem CID 46270869) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
PubChem CID46270869
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC NameN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(N(Cc2nnc(SCC(=O)N3CCc4ccccc43)n2C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H25N5O3S2/c1-16-8-10-18(11-9-16)27(32(3,29)30)14-20-23-24-22(25(20)2)31-15-21(28)26-13-12-17-6-4-5-7-19(17)26/h4-11H,12-15H2,1-3H3
InChIKeySNXUFMVWSDTCHA-UHFFFAOYSA-N
XLogP2.77
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide with MolForge

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Related Compounds

N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide
CID 50752531
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1154729
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1071754
N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92644120
N-cyclohexyl-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270829
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2489380
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4819036
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 53127835
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
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 648945
2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 26368685

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide (CID 46270869) is N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide is Cc1ccc(N(Cc2nnc(SCC(=O)N3CCc4ccccc43)n2C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide?
The InChIKey is SNXUFMVWSDTCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-16-8-10-18(11-9-16)27(32(3,29)30)14-20-23-24-22(25(20)2)31-15-21(28)26-13-12-17-6-4-5-7-19(17)26/h4-11H,12-15H2,1-3H3.
What are the key properties of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide?
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide has a molecular weight of 471.61 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 46270869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).