N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide

C15H18N6O3S — CID 54675599

IUPACN-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC(C)C)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C15H18N6O3S/c1-9(2)24-12-5-4-10(25(22,23)16-3)6-11(12)21-15-13-14(18-7-17-13)19-8-20-15/h4-9,16H,1-3H3,(H2,17,18,19,20,21)
InChIKeyNIHQUUQTNPTNEZ-UHFFFAOYSA-N
MW362.42 g/mol
LogP1.79
Rot. Bonds6

About N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide

N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide (PubChem CID 54675599) has the molecular formula C15H18N6O3S and a molecular weight of 362.42 g/mol. Its IUPAC name is N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide
PubChem CID54675599
Molecular FormulaC15H18N6O3S
Molecular Weight362.42 g/mol
Exact Mass362.12
IUPAC NameN-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC(C)C)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C15H18N6O3S/c1-9(2)24-12-5-4-10(25(22,23)16-3)6-11(12)21-15-13-14(18-7-17-13)19-8-20-15/h4-9,16H,1-3H3,(H2,17,18,19,20,21)
InChIKeyNIHQUUQTNPTNEZ-UHFFFAOYSA-N
XLogP1.79
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide?
The IUPAC name of N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide (CID 54675599) is N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide?
The canonical SMILES for N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(OC(C)C)c(Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide?
The InChIKey is NIHQUUQTNPTNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3S/c1-9(2)24-12-5-4-10(25(22,23)16-3)6-11(12)21-15-13-14(18-7-17-13)19-8-20-15/h4-9,16H,1-3H3,(H2,17,18,19,20,21).
What are the key properties of N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide?
N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide has a molecular weight of 362.42 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-propan-2-yloxy-3-(7H-purin-6-ylamino)benzenesulfonamide is sourced from PubChem (CID 54675599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).