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

C27H31N5O3S2 — CID 46304363

IUPACN-(4-pyrrolidin-1-ylsulfonylphenyl)-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)N2CCCC2)cc1
InChIInChI=1S/C27H31N5O3S2/c1-5-23(26(33)28-20-8-10-21(11-9-20)37(34,35)31-12-6-7-13-31)36-27-30-29-24-16-18(3)22-15-17(2)14-19(4)25(22)32(24)27/h8-11,14-16,23H,5-7,12-13H2,1-4H3,(H,28,33)
InChIKeyUCQYENXBDARGPV-UHFFFAOYSA-N
MW537.71 g/mol
LogP5.10
Rot. Bonds7

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

N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (PubChem CID 46304363) has the molecular formula C27H31N5O3S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
PubChem CID46304363
Molecular FormulaC27H31N5O3S2
Molecular Weight537.71 g/mol
Exact Mass537.19
IUPAC NameN-(4-pyrrolidin-1-ylsulfonylphenyl)-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)N2CCCC2)cc1
InChIInChI=1S/C27H31N5O3S2/c1-5-23(26(33)28-20-8-10-21(11-9-20)37(34,35)31-12-6-7-13-31)36-27-30-29-24-16-18(3)22-15-17(2)14-19(4)25(22)32(24)27/h8-11,14-16,23H,5-7,12-13H2,1-4H3,(H,28,33)
InChIKeyUCQYENXBDARGPV-UHFFFAOYSA-N
XLogP5.10
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46300855
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
N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304320
N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304417
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2565053
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 46304077
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 46302023
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide
CID 46301342
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
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
N-[4-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 46304424

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
The IUPAC name of N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (CID 46304363) is N-(4-pyrrolidin-1-ylsulfonylphenyl)-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-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
The canonical SMILES for N-(4-pyrrolidin-1-ylsulfonylphenyl)-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)N2CCCC2)cc1.
What is the InChIKey of N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
The InChIKey is UCQYENXBDARGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S2/c1-5-23(26(33)28-20-8-10-21(11-9-20)37(34,35)31-12-6-7-13-31)36-27-30-29-24-16-18(3)22-15-17(2)14-19(4)25(22)32(24)27/h8-11,14-16,23H,5-7,12-13H2,1-4H3,(H,28,33).
What are the key properties of N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide has a molecular weight of 537.71 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide is sourced from PubChem (CID 46304363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).