N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide

C22H23Cl2N5O6S — CID 146489226

About N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide

N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide (PubChem CID 146489226) has the molecular formula C22H23Cl2N5O6S and a molecular weight of 556.43 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide
• PubChem CID: 146489226
• Molecular Formula: C22H23Cl2N5O6S
• Molecular Weight: 556.43 g/mol
• Exact Mass: 555.07
• IUPAC Name: N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide
• SMILES: C=CS(=O)(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C22H23Cl2N5O6S/c1-5-36(31,32)28-14-10-35-9-13(14)26-22-25-8-11-6-12(21(30)29(2)20(11)27-22)17-18(23)15(33-3)7-16(34-4)19(17)24/h5-8,13-14,28H,1,9-10H2,2-4H3,(H,25,26,27)/t13-,14+/m1/s1
• InChIKey: IZXXKUVQQOCKPB-KGLIPLIRSA-N
• XLogP: 2.56
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.43
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide?

The IUPAC name of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide (CID 146489226) is N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide.

What is the SMILES notation for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide?

The canonical SMILES for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide is C=CS(=O)(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.

What is the InChIKey of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide?

The InChIKey is IZXXKUVQQOCKPB-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H23Cl2N5O6S/c1-5-36(31,32)28-14-10-35-9-13(14)26-22-25-8-11-6-12(21(30)29(2)20(11)27-22)17-18(23)15(33-3)7-16(34-4)19(17)24/h5-8,13-14,28H,1,9-10H2,2-4H3,(H,25,26,27)/t13-,14+/m1/s1.

What are the key properties of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide?

N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide has a molecular weight of 556.43 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]ethenesulfonamide is sourced from PubChem (CID 146489226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).