N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide

C20H18N6O4S — CID 145360586

IUPACN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NS(C)(=O)=O)cc4)c3n2)cc1
InChIInChI=1S/C20H18N6O4S/c1-30-16-9-5-13(6-10-16)23-20-22-11-17-19(24-20)26(18(27)12-21-17)15-7-3-14(4-8-15)25-31(2,28)29/h3-12,25H,1-2H3,(H,22,23,24)
InChIKeyKWDQLDUYXZJFHG-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.30
Rot. Bonds6

About N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide

N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide (PubChem CID 145360586) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide
PubChem CID145360586
Molecular FormulaC20H18N6O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC NameN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NS(C)(=O)=O)cc4)c3n2)cc1
InChIInChI=1S/C20H18N6O4S/c1-30-16-9-5-13(6-10-16)23-20-22-11-17-19(24-20)26(18(27)12-21-17)15-7-3-14(4-8-15)25-31(2,28)29/h3-12,25H,1-2H3,(H,22,23,24)
InChIKeyKWDQLDUYXZJFHG-UHFFFAOYSA-N
XLogP2.30
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 5329830
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CID 91937745
CID 137640150
CID 137640150
CID 11704324
CID 11704324
CID 44412875
CID 44412875
CID 72202733
CID 72202733
CID 72202734
CID 72202734
CID 72202866
CID 72202866
CID 72203001
CID 72203001

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide (CID 145360586) is N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide is COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NS(C)(=O)=O)cc4)c3n2)cc1.
What is the InChIKey of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide?
The InChIKey is KWDQLDUYXZJFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S/c1-30-16-9-5-13(6-10-16)23-20-22-11-17-19(24-20)26(18(27)12-21-17)15-7-3-14(4-8-15)25-31(2,28)29/h3-12,25H,1-2H3,(H,22,23,24).
What are the key properties of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide?
N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide has a molecular weight of 438.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 145360586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).