4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H13N7O4S2 — CID 169451678

IUPAC4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=c1[nH]c(=O)c2nc(CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)cnc2[nH]1
InChIInChI=1S/C16H13N7O4S2/c24-14-12-13(21-15(25)22-14)19-8-10(20-12)7-18-9-1-3-11(4-2-9)29(26,27)23-16-17-5-6-28-16/h1-6,8,18H,7H2,(H,17,23)(H2,19,21,22,24,25)
InChIKeyOFKLHTXWFVJVDD-UHFFFAOYSA-N
MW431.46 g/mol
LogP0.88
Rot. Bonds6

About 4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 169451678) has the molecular formula C16H13N7O4S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID169451678
Molecular FormulaC16H13N7O4S2
Molecular Weight431.46 g/mol
Exact Mass431.05
IUPAC Name4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=c1[nH]c(=O)c2nc(CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)cnc2[nH]1
InChIInChI=1S/C16H13N7O4S2/c24-14-12-13(21-15(25)22-14)19-8-10(20-12)7-18-9-1-3-11(4-2-9)29(26,27)23-16-17-5-6-28-16/h1-6,8,18H,7H2,(H,17,23)(H2,19,21,22,24,25)
InChIKeyOFKLHTXWFVJVDD-UHFFFAOYSA-N
XLogP0.88
TPSA162.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(4-aminophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71580375
4-[(2-ethyl-4-oxo-3H-quinazolin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 135980493
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
4-[(4-oxochromen-3-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118733952
2,4,5-trichloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3577500
4-benzylsulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87471470
2-(1H-benzimidazol-2-ylamino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 70677565
3,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 17368902
4-(2-methylbutan-2-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 166217835
4-(2-chloroethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28719509
2-(1H-benzimidazol-2-yloxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 88544255
ethane;4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 145483672

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 169451678) is 4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=c1[nH]c(=O)c2nc(CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)cnc2[nH]1.
What is the InChIKey of 4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is OFKLHTXWFVJVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O4S2/c24-14-12-13(21-15(25)22-14)19-8-10(20-12)7-18-9-1-3-11(4-2-9)29(26,27)23-16-17-5-6-28-16/h1-6,8,18H,7H2,(H,17,23)(H2,19,21,22,24,25).
What are the key properties of 4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 431.46 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 169451678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).