3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C28H29N5O4S2 — CID 2375827

IUPAC3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cccc(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C28H29N5O4S2/c1-31(2)39(35,36)24-14-6-10-21(17-24)27-29-30-28(33(27)22-12-7-13-23(18-22)37-3)38-19-26(34)32-16-8-11-20-9-4-5-15-25(20)32/h4-7,9-10,12-15,17-18H,8,11,16,19H2,1-3H3
InChIKeyQSMRHISBQAIVAZ-UHFFFAOYSA-N
MW563.71 g/mol
LogP4.26
Rot. Bonds8

About 3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2375827) has the molecular formula C28H29N5O4S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID2375827
Molecular FormulaC28H29N5O4S2
Molecular Weight563.71 g/mol
Exact Mass563.17
IUPAC Name3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cccc(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C28H29N5O4S2/c1-31(2)39(35,36)24-14-6-10-21(17-24)27-29-30-28(33(27)22-12-7-13-23(18-22)37-3)38-19-26(34)32-16-8-11-20-9-4-5-15-25(20)32/h4-7,9-10,12-15,17-18H,8,11,16,19H2,1-3H3
InChIKeyQSMRHISBQAIVAZ-UHFFFAOYSA-N
XLogP4.26
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.71
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533100
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943
1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2080567
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4071395
3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2419867
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2376349
2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1373346
N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2545499
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42973387
3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2617585
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 29253524

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2375827) is 3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is COc1cccc(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of 3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QSMRHISBQAIVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S2/c1-31(2)39(35,36)24-14-6-10-21(17-24)27-29-30-28(33(27)22-12-7-13-23(18-22)37-3)38-19-26(34)32-16-8-11-20-9-4-5-15-25(20)32/h4-7,9-10,12-15,17-18H,8,11,16,19H2,1-3H3.
What are the key properties of 3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 563.71 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2375827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).