N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide

C64H76N12O12S5 — CID 157382032

IUPACN-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)C1=NCc2ncccc21.CC(C)(C)c1ccc(CNS(=O)(=O)C2=NCc3ncccc32)cc1.COc1cc(CNS(=O)(=O)C2=NCc3ncccc32)ccc1OCc1ccccc1.C[C@@H](O)[C@@H](CO)NS(=O)(=O)C1=NCc2ncccc21
InChIInChI=1S/C22H21N3O4S.C18H21N3O2S.C13H19N3O2S2.C11H15N3O4S/c1-28-21-12-17(9-10-20(21)29-15-16-6-3-2-4-7-16)13-25-30(26,27)22-18-8-5-11-23-19(18)14-24-22;1-18(2,3)14-8-6-13(7-9-14)11-21-24(22,23)17-15-5-4-10-19-16(15)12-20-17;1-13(2,3)19-8-7-16-20(17,18)12-10-5-4-6-14-11(10)9-15-12;1-7(16)10(6-15)14-19(17,18)11-8-3-2-4-12-9(8)5-13-11/h2-12,25H,13-15H2,1H3;4-10,21H,11-12H2,1-3H3;4-6,16H,7-9H2,1-3H3;2-4,7,10,14-16H,5-6H2,1H3/t;;;7-,10-/m...1/s1
InChIKeyBKZMSYAFAQMGKP-UFESPDNKSA-N
MW1365.72 g/mol
LogP6.60
Rot. Bonds18

About N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide

N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide (PubChem CID 157382032) has the molecular formula C64H76N12O12S5 and a molecular weight of 1365.72 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
PubChem CID157382032
Molecular FormulaC64H76N12O12S5
Molecular Weight1365.72 g/mol
Exact Mass1364.43
IUPAC NameN-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)C1=NCc2ncccc21.CC(C)(C)c1ccc(CNS(=O)(=O)C2=NCc3ncccc32)cc1.COc1cc(CNS(=O)(=O)C2=NCc3ncccc32)ccc1OCc1ccccc1.C[C@@H](O)[C@@H](CO)NS(=O)(=O)C1=NCc2ncccc21
InChIInChI=1S/C22H21N3O4S.C18H21N3O2S.C13H19N3O2S2.C11H15N3O4S/c1-28-21-12-17(9-10-20(21)29-15-16-6-3-2-4-7-16)13-25-30(26,27)22-18-8-5-11-23-19(18)14-24-22;1-18(2,3)14-8-6-13(7-9-14)11-21-24(22,23)17-15-5-4-10-19-16(15)12-20-17;1-13(2,3)19-8-7-16-20(17,18)12-10-5-4-6-14-11(10)9-15-12;1-7(16)10(6-15)14-19(17,18)11-8-3-2-4-12-9(8)5-13-11/h2-12,25H,13-15H2,1H3;4-10,21H,11-12H2,1-3H3;4-6,16H,7-9H2,1-3H3;2-4,7,10,14-16H,5-6H2,1H3/t;;;7-,10-/m...1/s1
InChIKeyBKZMSYAFAQMGKP-UFESPDNKSA-N
XLogP6.60
TPSA344.60 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001365.72
LogP ≤ 56.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide with MolForge

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Related Compounds

5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
CID 158054122
2-(4-Tert-butylanilino)ethanol;tert-butylbenzene;bis(1-tert-butyl-4-(2-methylsulfonylethyl)benzene);2-(4-tert-butylphenoxy)ethanol;2-(4-tert-butylphenyl)ethanesulfonamide;2-(4-tert-butylphenyl)ethanol;(4-tert-butylphenyl)methanol;2-[(4-tert-butylphenyl)methoxy]ethanol;3-tert-butylpyridine;2-(5-tert-butyl-2-pyridinyl)ethanol;(5-tert-butyl-2-pyridinyl)methanol;2-[(5-tert-butyl-2-pyridinyl)oxy]ethanol
CID 159584409
5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[[4-(4-fluorophenoxy)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine
CID 159768317
N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3R)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidin-3-yl]acetamide
CID 160141161
N-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R)-1-phenylmethoxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
CID 161813742

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide (CID 157382032) is N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide is CC(C)(C)SCCNS(=O)(=O)C1=NCc2ncccc21.CC(C)(C)c1ccc(CNS(=O)(=O)C2=NCc3ncccc32)cc1.COc1cc(CNS(=O)(=O)C2=NCc3ncccc32)ccc1OCc1ccccc1.C[C@@H](O)[C@@H](CO)NS(=O)(=O)C1=NCc2ncccc21.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide?
The InChIKey is BKZMSYAFAQMGKP-UFESPDNKSA-N. The full InChI is InChI=1S/C22H21N3O4S.C18H21N3O2S.C13H19N3O2S2.C11H15N3O4S/c1-28-21-12-17(9-10-20(21)29-15-16-6-3-2-4-7-16)13-25-30(26,27)22-18-8-5-11-23-19(18)14-24-22;1-18(2,3)14-8-6-13(7-9-14)11-21-24(22,23)17-15-5-4-10-19-16(15)12-20-17;1-13(2,3)19-8-7-16-20(17,18)12-10-5-4-6-14-11(10)9-15-12;1-7(16)10(6-15)14-19(17,18)11-8-3-2-4-12-9(8)5-13-11/h2-12,25H,13-15H2,1H3;4-10,21H,11-12H2,1-3H3;4-6,16H,7-9H2,1-3H3;2-4,7,10,14-16H,5-6H2,1H3/t;;;7-,10-/m...1/s1.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide?
N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide has a molecular weight of 1365.72 g/mol, XLogP of 6.60, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide is sourced from PubChem (CID 157382032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).