4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide

C18H22N6O3S — CID 162477940

IUPAC4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide
SMILESCN1C(=O)C2(CCCC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C18H22N6O3S/c1-23-14-11-20-17(21-12-5-7-13(8-6-12)28(19,26)27)22-15(14)24(2)18(16(23)25)9-3-4-10-18/h5-8,11H,3-4,9-10H2,1-2H3,(H2,19,26,27)(H,20,21,22)
InChIKeyZCAXZEGVUAEBQW-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.59
Rot. Bonds3

About 4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide

4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide (PubChem CID 162477940) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide
PubChem CID162477940
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide
SMILESCN1C(=O)C2(CCCC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C18H22N6O3S/c1-23-14-11-20-17(21-12-5-7-13(8-6-12)28(19,26)27)22-15(14)24(2)18(16(23)25)9-3-4-10-18/h5-8,11H,3-4,9-10H2,1-2H3,(H2,19,26,27)(H,20,21,22)
InChIKeyZCAXZEGVUAEBQW-UHFFFAOYSA-N
XLogP1.59
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide (CID 162477940) is 4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide is CN1C(=O)C2(CCCC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.
What is the InChIKey of 4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide?
The InChIKey is ZCAXZEGVUAEBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-23-14-11-20-17(21-12-5-7-13(8-6-12)28(19,26)27)22-15(14)24(2)18(16(23)25)9-3-4-10-18/h5-8,11H,3-4,9-10H2,1-2H3,(H2,19,26,27)(H,20,21,22).
What are the key properties of 4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide?
4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5',8'-dimethyl-6'-oxospiro[cyclopentane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide is sourced from PubChem (CID 162477940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).