4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine

C50H53ClN8O4S2 — CID 160749692

IUPAC4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine
SMILESCCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)N2CCC(n3c(-c4ccccc4)nc4cccnc43)CC2)cc1.c1ccc(-c2nc3cccnc3n2C2CCNCC2)cc1
InChIInChI=1S/C25H26N4O2S.C17H18N4.C8H9ClO2S/c1-2-19-10-12-22(13-11-19)32(30,31)28-17-14-21(15-18-28)29-24(20-7-4-3-5-8-20)27-23-9-6-16-26-25(23)29;1-2-5-13(6-3-1)16-20-15-7-4-10-19-17(15)21(16)14-8-11-18-12-9-14;1-2-7-3-5-8(6-4-7)12(9,10)11/h3-13,16,21H,2,14-15,17-18H2,1H3;1-7,10,14,18H,8-9,11-12H2;3-6H,2H2,1H3
InChIKeyRWQOORMSZJVXKW-UHFFFAOYSA-N
MW929.61 g/mol
LogP9.89
Rot. Bonds9

About 4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine

4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine (PubChem CID 160749692) has the molecular formula C50H53ClN8O4S2 and a molecular weight of 929.61 g/mol. Its IUPAC name is 4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine
PubChem CID160749692
Molecular FormulaC50H53ClN8O4S2
Molecular Weight929.61 g/mol
Exact Mass928.33
IUPAC Name4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine
SMILESCCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)N2CCC(n3c(-c4ccccc4)nc4cccnc43)CC2)cc1.c1ccc(-c2nc3cccnc3n2C2CCNCC2)cc1
InChIInChI=1S/C25H26N4O2S.C17H18N4.C8H9ClO2S/c1-2-19-10-12-22(13-11-19)32(30,31)28-17-14-21(15-18-28)29-24(20-7-4-3-5-8-20)27-23-9-6-16-26-25(23)29;1-2-5-13(6-3-1)16-20-15-7-4-10-19-17(15)21(16)14-8-11-18-12-9-14;1-2-7-3-5-8(6-4-7)12(9,10)11/h3-13,16,21H,2,14-15,17-18H2,1H3;1-7,10,14,18H,8-9,11-12H2;3-6H,2H2,1H3
InChIKeyRWQOORMSZJVXKW-UHFFFAOYSA-N
XLogP9.89
TPSA144.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.61
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(5-(3-(2H-Tetrazol-5-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936958
N-[4-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]benzenesulfonamide
CID 50943793
N-(5-(3-(Pyridin-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936962
N-(5-(3-(Pyridin-4-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52937061
3-[1-(Benzenesulfonyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395300
3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine
CID 58177366
N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine
CID 58177399
4-methyl-N-[4-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]benzenesulfonamide
CID 1289448
N-(3-aminophenyl)-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
CID 11058624
N-({3-[(3-Methylphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}methyl)-4-(propan-2-YL)benzene-1-sulfonamide
CID 16031298
N-(5-(3-Phenylimidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)benzenesulfonamide
CID 52936960
N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzenesulfonamide
CID 56680317

Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
The IUPAC name of 4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine (CID 160749692) is 4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine.
What is the SMILES notation for 4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
The canonical SMILES for 4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine is CCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)N2CCC(n3c(-c4ccccc4)nc4cccnc43)CC2)cc1.c1ccc(-c2nc3cccnc3n2C2CCNCC2)cc1.
What is the InChIKey of 4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
The InChIKey is RWQOORMSZJVXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S.C17H18N4.C8H9ClO2S/c1-2-19-10-12-22(13-11-19)32(30,31)28-17-14-21(15-18-28)29-24(20-7-4-3-5-8-20)27-23-9-6-16-26-25(23)29;1-2-5-13(6-3-1)16-20-15-7-4-10-19-17(15)21(16)14-8-11-18-12-9-14;1-2-7-3-5-8(6-4-7)12(9,10)11/h3-13,16,21H,2,14-15,17-18H2,1H3;1-7,10,14,18H,8-9,11-12H2;3-6H,2H2,1H3.
What are the key properties of 4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine has a molecular weight of 929.61 g/mol, XLogP of 9.89, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine is sourced from PubChem (CID 160749692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).