N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide

C77H74N12O9S5 — CID 91137490

IUPACN-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide
SMILESCC(=O)CCc1cccc(CN(Cc2ccc(-c3cnccn3)cc2)S(=O)(=O)c2ccccn2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-c3cnccn3)cc2)S(=O)(=O)c2nccs2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2nccs2)c1
InChIInChI=1S/C27H26N4O3S.2C25H24N4O3S2/c1-21(32)8-9-22-5-4-6-24(17-22)20-31(35(33,34)27-7-2-3-14-30-27)19-23-10-12-25(13-11-23)26-18-28-15-16-29-26;1-19(30)6-7-20-4-2-5-22(16-20)18-29(34(31,32)25-28-14-15-33-25)17-21-8-10-23(11-9-21)24-26-12-3-13-27-24;1-19(30)5-6-20-3-2-4-22(15-20)18-29(34(31,32)25-28-13-14-33-25)17-21-7-9-23(10-8-21)24-16-26-11-12-27-24/h2-7,10-18H,8-9,19-20H2,1H3;2-5,8-16H,6-7,17-18H2,1H3;2-4,7-16H,5-6,17-18H2,1H3
InChIKeyPIZIJEDTPGIZDY-UHFFFAOYSA-N
MW1471.85 g/mol
LogP13.48
Rot. Bonds30

About N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide

N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide (PubChem CID 91137490) has the molecular formula C77H74N12O9S5 and a molecular weight of 1471.85 g/mol. Its IUPAC name is N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide.

Molecular Properties

Compound NameN-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide
PubChem CID91137490
Molecular FormulaC77H74N12O9S5
Molecular Weight1471.85 g/mol
Exact Mass1470.43
IUPAC NameN-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide
SMILESCC(=O)CCc1cccc(CN(Cc2ccc(-c3cnccn3)cc2)S(=O)(=O)c2ccccn2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-c3cnccn3)cc2)S(=O)(=O)c2nccs2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2nccs2)c1
InChIInChI=1S/C27H26N4O3S.2C25H24N4O3S2/c1-21(32)8-9-22-5-4-6-24(17-22)20-31(35(33,34)27-7-2-3-14-30-27)19-23-10-12-25(13-11-23)26-18-28-15-16-29-26;1-19(30)6-7-20-4-2-5-22(16-20)18-29(34(31,32)25-28-14-15-33-25)17-21-8-10-23(11-9-21)24-26-12-3-13-27-24;1-19(30)5-6-20-3-2-4-22(15-20)18-29(34(31,32)25-28-13-14-33-25)17-21-7-9-23(10-8-21)24-16-26-11-12-27-24/h2-7,10-18H,8-9,19-20H2,1H3;2-5,8-16H,6-7,17-18H2,1H3;2-4,7-16H,5-6,17-18H2,1H3
InChIKeyPIZIJEDTPGIZDY-UHFFFAOYSA-N
XLogP13.48
TPSA279.36 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.85
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide with MolForge

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Related Compounds

3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 158245985
N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide
CID 90978195
N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide
CID 91254826
N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(2-oxopropyl)phenyl]methyl]-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyridine-3-sulfonamide
CID 91570869
2-[4-Methyl-3-[[4-[5-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 157725552
N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-3-sulfonamide
CID 159617236
N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide
CID 159690844

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide?
The IUPAC name of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide (CID 91137490) is N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide.
What is the SMILES notation for N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide?
The canonical SMILES for N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide is CC(=O)CCc1cccc(CN(Cc2ccc(-c3cnccn3)cc2)S(=O)(=O)c2ccccn2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-c3cnccn3)cc2)S(=O)(=O)c2nccs2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2nccs2)c1.
What is the InChIKey of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide?
The InChIKey is PIZIJEDTPGIZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S.2C25H24N4O3S2/c1-21(32)8-9-22-5-4-6-24(17-22)20-31(35(33,34)27-7-2-3-14-30-27)19-23-10-12-25(13-11-23)26-18-28-15-16-29-26;1-19(30)6-7-20-4-2-5-22(16-20)18-29(34(31,32)25-28-14-15-33-25)17-21-8-10-23(11-9-21)24-26-12-3-13-27-24;1-19(30)5-6-20-3-2-4-22(15-20)18-29(34(31,32)25-28-13-14-33-25)17-21-7-9-23(10-8-21)24-16-26-11-12-27-24/h2-7,10-18H,8-9,19-20H2,1H3;2-5,8-16H,6-7,17-18H2,1H3;2-4,7-16H,5-6,17-18H2,1H3.
What are the key properties of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide?
N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide has a molecular weight of 1471.85 g/mol, XLogP of 13.48, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 91137490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).