N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide

C21H19ClN4O4S — CID 157115318

IUPACN-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4c(n3)C(N)=NC4)c(Cl)c2)cc1OC
InChIInChI=1S/C21H19ClN4O4S/c1-29-18-8-5-14(10-19(18)30-2)31(27,28)26-13-4-6-15(16(22)9-13)17-7-3-12-11-24-21(23)20(12)25-17/h3-10,26H,11H2,1-2H3,(H2,23,24)
InChIKeyAHIFBAQOQRNBME-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.44
Rot. Bonds6

About N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide

N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 157115318) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID157115318
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC NameN-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4c(n3)C(N)=NC4)c(Cl)c2)cc1OC
InChIInChI=1S/C21H19ClN4O4S/c1-29-18-8-5-14(10-19(18)30-2)31(27,28)26-13-4-6-15(16(22)9-13)17-7-3-12-11-24-21(23)20(12)25-17/h3-10,26H,11H2,1-2H3,(H2,23,24)
InChIKeyAHIFBAQOQRNBME-UHFFFAOYSA-N
XLogP3.44
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(methanesulfonamido)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 25331173
N-[4-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-3-chlorophenyl]-4-methoxybenzenesulfonamide
CID 134367287
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
N-(4-amino-3-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 43604461
N-(3-aminophenyl)-3,4-dimethoxybenzenesulfonamide
CID 17217527
N-(3-chloro-4-methoxyphenyl)-4-hydrazinylbenzenesulfonamide
CID 43454822
4-chloro-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide
CID 808097
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 119041012
3,4-dimethoxy-N-(2-oxo-1,3-dihydroindol-5-yl)benzenesulfonamide
CID 18570747
4-amino-N-(4-chloro-3-fluorophenyl)-3-methoxybenzenesulfonamide
CID 81442051
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
3,4-dimethoxy-N-(6-phenyl-3-pyridinyl)benzenesulfonamide
CID 110406353

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide (CID 157115318) is N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4c(n3)C(N)=NC4)c(Cl)c2)cc1OC.
What is the InChIKey of N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is AHIFBAQOQRNBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-29-18-8-5-14(10-19(18)30-2)31(27,28)26-13-4-6-15(16(22)9-13)17-7-3-12-11-24-21(23)20(12)25-17/h3-10,26H,11H2,1-2H3,(H2,23,24).
What are the key properties of N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 458.93 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-chlorophenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 157115318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).