N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide

C23H26N8O3S — CID 91895701

IUPACN-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)c1
InChIInChI=1S/C23H26N8O3S/c1-30(2)12-11-28-35(32,33)20-9-7-17(8-10-20)14-26-29-22-21-15-27-31(23(21)25-16-24-22)18-5-4-6-19(13-18)34-3/h4-10,13,15-16,28H,11-12,14H2,1-3H3/b29-26+
InChIKeyDQTPHDPRNKPEHN-PBBVDAKRSA-N
MW494.58 g/mol
LogP2.95
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide (PubChem CID 91895701) has the molecular formula C23H26N8O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide
PubChem CID91895701
Molecular FormulaC23H26N8O3S
Molecular Weight494.58 g/mol
Exact Mass494.18
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)c1
InChIInChI=1S/C23H26N8O3S/c1-30(2)12-11-28-35(32,33)20-9-7-17(8-10-20)14-26-29-22-21-15-27-31(23(21)25-16-24-22)18-5-4-6-19(13-18)34-3/h4-10,13,15-16,28H,11-12,14H2,1-3H3/b29-26+
InChIKeyDQTPHDPRNKPEHN-PBBVDAKRSA-N
XLogP2.95
TPSA126.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide (CID 91895701) is N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide?
The InChIKey is DQTPHDPRNKPEHN-PBBVDAKRSA-N. The full InChI is InChI=1S/C23H26N8O3S/c1-30(2)12-11-28-35(32,33)20-9-7-17(8-10-20)14-26-29-22-21-15-27-31(23(21)25-16-24-22)18-5-4-6-19(13-18)34-3/h4-10,13,15-16,28H,11-12,14H2,1-3H3/b29-26+.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide has a molecular weight of 494.58 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 91895701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).