N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C44H37ClN6O6S3 — CID 90012899

IUPACN-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)c1cccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)c1.O=C(NCc1ccc2ncsc2c1)c1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H22N4O3S.C21H15ClN2O3S2/c1-15(2)17-4-3-5-21(11-17)31(29,30)20-8-6-16(7-9-20)12-25-23(28)19-10-18-14-26-27-22(18)24-13-19;22-16-2-1-3-18(11-16)29(26,27)17-7-5-15(6-8-17)21(25)23-12-14-4-9-19-20(10-14)28-13-24-19/h3-11,13-15H,12H2,1-2H3,(H,25,28)(H,24,26,27);1-11,13H,12H2,(H,23,25)
InChIKeyJWDHRSWRZSSSEW-UHFFFAOYSA-N
MW877.47 g/mol
LogP8.56
Rot. Bonds11

About N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 90012899) has the molecular formula C44H37ClN6O6S3 and a molecular weight of 877.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID90012899
Molecular FormulaC44H37ClN6O6S3
Molecular Weight877.47 g/mol
Exact Mass876.16
IUPAC NameN-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)c1cccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)c1.O=C(NCc1ccc2ncsc2c1)c1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H22N4O3S.C21H15ClN2O3S2/c1-15(2)17-4-3-5-21(11-17)31(29,30)20-8-6-16(7-9-20)12-25-23(28)19-10-18-14-26-27-22(18)24-13-19;22-16-2-1-3-18(11-16)29(26,27)17-7-5-15(6-8-17)21(25)23-12-14-4-9-19-20(10-14)28-13-24-19/h3-11,13-15H,12H2,1-2H3,(H,25,28)(H,24,26,27);1-11,13H,12H2,(H,23,25)
InChIKeyJWDHRSWRZSSSEW-UHFFFAOYSA-N
XLogP8.56
TPSA180.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.47
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[[4-(3-ethylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90012417
N-[[4-(3-chloro-2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613511
N-[[4-[4-fluoro-3-(propan-2-ylcarbamoyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90012284
N-[[4-(4-butylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613556
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613856
N-[[4-[4-(pyrrolidine-1-carbonyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70984780
N-[[4-(2-ethyl-5-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 138593064
N-[[4-(3-ethylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide;N-[[4-(3-phenylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 90012416
N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613502
N-[[4-(benzenesulfonyl)phenyl]methyl]quinoline-6-carboxamide
CID 56943128
N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 118012678
N-(1H-pyrazol-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 60735987

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 90012899) is N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is CC(C)c1cccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)c1.O=C(NCc1ccc2ncsc2c1)c1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is JWDHRSWRZSSSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S.C21H15ClN2O3S2/c1-15(2)17-4-3-5-21(11-17)31(29,30)20-8-6-16(7-9-20)12-25-23(28)19-10-18-14-26-27-22(18)24-13-19;22-16-2-1-3-18(11-16)29(26,27)17-7-5-15(6-8-17)21(25)23-12-14-4-9-19-20(10-14)28-13-24-19/h3-11,13-15H,12H2,1-2H3,(H,25,28)(H,24,26,27);1-11,13H,12H2,(H,23,25).
What are the key properties of N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 877.47 g/mol, XLogP of 8.56, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-ylmethyl)-4-(3-chlorophenyl)sulfonylbenzamide;N-[[4-(3-propan-2-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 90012899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).