N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide

C28H29N5O4S2 — CID 46304368

IUPACN-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C28H29N5O4S2/c1-5-24(38-28-32-31-25-15-18(3)23-14-17(2)13-19(4)26(23)33(25)28)27(34)30-20-8-10-22(11-9-20)39(35,36)29-16-21-7-6-12-37-21/h6-15,24,29H,5,16H2,1-4H3,(H,30,34)
InChIKeySHQYJIJABKZWAC-UHFFFAOYSA-N
MW563.71 g/mol
LogP5.39
Rot. Bonds9

About N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide

N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (PubChem CID 46304368) has the molecular formula C28H29N5O4S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
PubChem CID46304368
Molecular FormulaC28H29N5O4S2
Molecular Weight563.71 g/mol
Exact Mass563.17
IUPAC NameN-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C28H29N5O4S2/c1-5-24(38-28-32-31-25-15-18(3)23-14-17(2)13-19(4)26(23)33(25)28)27(34)30-20-8-10-22(11-9-20)39(35,36)29-16-21-7-6-12-37-21/h6-15,24,29H,5,16H2,1-4H3,(H,30,34)
InChIKeySHQYJIJABKZWAC-UHFFFAOYSA-N
XLogP5.39
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304363
N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46300855
N-(2,4-dimethylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304338
N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304320
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 46304079
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 46304081
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46300858
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304378
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
CID 46301970
methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate
CID 46304468
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304432
ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 46304384

Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
The IUPAC name of N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (CID 46304368) is N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide.
What is the SMILES notation for N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
The canonical SMILES for N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide is CCC(Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
The InChIKey is SHQYJIJABKZWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S2/c1-5-24(38-28-32-31-25-15-18(3)23-14-17(2)13-19(4)26(23)33(25)28)27(34)30-20-8-10-22(11-9-20)39(35,36)29-16-21-7-6-12-37-21/h6-15,24,29H,5,16H2,1-4H3,(H,30,34).
What are the key properties of N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide has a molecular weight of 563.71 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide is sourced from PubChem (CID 46304368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).