4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide

C18H22N6O3S — CID 162477925

IUPAC4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)C(CC2CC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C18H22N6O3S/c1-23-14(9-11-3-4-11)17(25)24(2)15-10-20-18(22-16(15)23)21-12-5-7-13(8-6-12)28(19,26)27/h5-8,10-11,14H,3-4,9H2,1-2H3,(H2,19,26,27)(H,20,21,22)
InChIKeyWYWJYYPSNMJATA-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.45
Rot. Bonds5

About 4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide

4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (PubChem CID 162477925) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
PubChem CID162477925
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)C(CC2CC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C18H22N6O3S/c1-23-14(9-11-3-4-11)17(25)24(2)15-10-20-18(22-16(15)23)21-12-5-7-13(8-6-12)28(19,26)27/h5-8,10-11,14H,3-4,9H2,1-2H3,(H2,19,26,27)(H,20,21,22)
InChIKeyWYWJYYPSNMJATA-UHFFFAOYSA-N
XLogP1.45
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (CID 162477925) is 4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is CN1C(=O)C(CC2CC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.
What is the InChIKey of 4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The InChIKey is WYWJYYPSNMJATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-23-14(9-11-3-4-11)17(25)24(2)15-10-20-18(22-16(15)23)21-12-5-7-13(8-6-12)28(19,26)27/h5-8,10-11,14H,3-4,9H2,1-2H3,(H2,19,26,27)(H,20,21,22).
What are the key properties of 4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162477925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).