4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide

C18H17N7O2S — CID 164577972

IUPAC4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide
SMILESNCc1cccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc3nc[nH]c23)c1
InChIInChI=1S/C18H17N7O2S/c19-9-11-2-1-3-12(8-11)15-16-17(22-10-21-16)25-18(24-15)23-13-4-6-14(7-5-13)28(20,26)27/h1-8,10H,9,19H2,(H2,20,26,27)(H2,21,22,23,24,25)
InChIKeyYMPPLNLHLKNBQC-UHFFFAOYSA-N
MW395.45 g/mol
LogP1.87
Rot. Bonds5

About 4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide

4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide (PubChem CID 164577972) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide
PubChem CID164577972
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide
SMILESNCc1cccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc3nc[nH]c23)c1
InChIInChI=1S/C18H17N7O2S/c19-9-11-2-1-3-12(8-11)15-16-17(22-10-21-16)25-18(24-15)23-13-4-6-14(7-5-13)28(20,26)27/h1-8,10H,9,19H2,(H2,20,26,27)(H2,21,22,23,24,25)
InChIKeyYMPPLNLHLKNBQC-UHFFFAOYSA-N
XLogP1.87
TPSA152.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
CID 123132899
6-[3-(2-aminoethyl)phenyl]-7H-purin-2-amine
CID 39756778
3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
CID 174597300
6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine
CID 174597306
6-[3-(aminomethyl)anilino]pyridine-3-sulfonamide
CID 63767785
[3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate
CID 175251273
4-[[8-[[benzyl(methyl)amino]methyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102376
4-[[8-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67102048
4-[[7-(1H-indazol-6-yl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101530
N-[[3-(aminomethyl)phenyl]methyl]-N'-(4-sulfamoylphenyl)oxamide
CID 108508692
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
N-butan-2-yl-6-pyridin-3-yl-7H-purin-2-amine
CID 68522169

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide (CID 164577972) is 4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide is NCc1cccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc3nc[nH]c23)c1.
What is the InChIKey of 4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide?
The InChIKey is YMPPLNLHLKNBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c19-9-11-2-1-3-12(8-11)15-16-17(22-10-21-16)25-18(24-15)23-13-4-6-14(7-5-13)28(20,26)27/h1-8,10H,9,19H2,(H2,20,26,27)(H2,21,22,23,24,25).
What are the key properties of 4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide?
4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide has a molecular weight of 395.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 164577972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).