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

C19H24N6O3S — CID 162477941

IUPAC4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide
SMILESCN1C(=O)C2(CCCCC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C19H24N6O3S/c1-24-15-12-21-18(22-13-6-8-14(9-7-13)29(20,27)28)23-16(15)25(2)19(17(24)26)10-4-3-5-11-19/h6-9,12H,3-5,10-11H2,1-2H3,(H2,20,27,28)(H,21,22,23)
InChIKeyGEGRZEABKQKJHU-UHFFFAOYSA-N
MW416.51 g/mol
LogP1.98
Rot. Bonds3

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

4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide (PubChem CID 162477941) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide
PubChem CID162477941
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide
SMILESCN1C(=O)C2(CCCCC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C19H24N6O3S/c1-24-15-12-21-18(22-13-6-8-14(9-7-13)29(20,27)28)23-16(15)25(2)19(17(24)26)10-4-3-5-11-19/h6-9,12H,3-5,10-11H2,1-2H3,(H2,20,27,28)(H,21,22,23)
InChIKeyGEGRZEABKQKJHU-UHFFFAOYSA-N
XLogP1.98
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.98
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[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide (CID 162477941) is 4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide is CN1C(=O)C2(CCCCC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.
What is the InChIKey of 4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide?
The InChIKey is GEGRZEABKQKJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-24-15-12-21-18(22-13-6-8-14(9-7-13)29(20,27)28)23-16(15)25(2)19(17(24)26)10-4-3-5-11-19/h6-9,12H,3-5,10-11H2,1-2H3,(H2,20,27,28)(H,21,22,23).
What are the key properties of 4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide?
4-[(5',8'-dimethyl-6'-oxospiro[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide has a molecular weight of 416.51 g/mol, XLogP of 1.98, 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[cyclohexane-1,7'-pteridine]-2'-yl)amino]benzenesulfonamide is sourced from PubChem (CID 162477941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).