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

C16H20N6O3S — CID 67996393

IUPAC4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCCC(C)Oc1ccc(S(=O)(=O)NC)cc1Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H20N6O3S/c1-4-10(2)25-13-6-5-11(26(23,24)17-3)7-12(13)22-16-14-15(19-8-18-14)20-9-21-16/h5-10,17H,4H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyQFGSHCNMUYOCKT-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.18
Rot. Bonds7

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

4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide (PubChem CID 67996393) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
PubChem CID67996393
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCCC(C)Oc1ccc(S(=O)(=O)NC)cc1Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H20N6O3S/c1-4-10(2)25-13-6-5-11(26(23,24)17-3)7-12(13)22-16-14-15(19-8-18-14)20-9-21-16/h5-10,17H,4H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyQFGSHCNMUYOCKT-UHFFFAOYSA-N
XLogP2.18
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The IUPAC name of 4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide (CID 67996393) is 4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The canonical SMILES for 4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide is CCC(C)Oc1ccc(S(=O)(=O)NC)cc1Nc1ncnc2nc[nH]c12.
What is the InChIKey of 4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The InChIKey is QFGSHCNMUYOCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-4-10(2)25-13-6-5-11(26(23,24)17-3)7-12(13)22-16-14-15(19-8-18-14)20-9-21-16/h5-10,17H,4H2,1-3H3,(H2,18,19,20,21,22).
What are the key properties of 4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide has a molecular weight of 376.44 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide is sourced from PubChem (CID 67996393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).