3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide

C23H21ClN4O5S — CID 23122437

IUPAC3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2cc3cncnc3nc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OC
InChIInChI=1S/C23H21ClN4O5S/c1-14-17(24)5-4-6-21(14)34(29,30)28-23-20(10-16-11-25-13-26-22(16)27-23)33-12-15-7-8-18(31-2)19(9-15)32-3/h4-11,13H,12H2,1-3H3,(H,25,26,27,28)
InChIKeyUFQIXHNXMXRENR-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.38
Rot. Bonds8

About 3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide

3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide (PubChem CID 23122437) has the molecular formula C23H21ClN4O5S and a molecular weight of 500.96 g/mol. Its IUPAC name is 3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide
PubChem CID23122437
Molecular FormulaC23H21ClN4O5S
Molecular Weight500.96 g/mol
Exact Mass500.09
IUPAC Name3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2cc3cncnc3nc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OC
InChIInChI=1S/C23H21ClN4O5S/c1-14-17(24)5-4-6-21(14)34(29,30)28-23-20(10-16-11-25-13-26-22(16)27-23)33-12-15-7-8-18(31-2)19(9-15)32-3/h4-11,13H,12H2,1-3H3,(H,25,26,27,28)
InChIKeyUFQIXHNXMXRENR-UHFFFAOYSA-N
XLogP4.38
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide (CID 23122437) is 3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide is COc1ccc(COc2cc3cncnc3nc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OC.
What is the InChIKey of 3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide?
The InChIKey is UFQIXHNXMXRENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5S/c1-14-17(24)5-4-6-21(14)34(29,30)28-23-20(10-16-11-25-13-26-22(16)27-23)33-12-15-7-8-18(31-2)19(9-15)32-3/h4-11,13H,12H2,1-3H3,(H,25,26,27,28).
What are the key properties of 3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide has a molecular weight of 500.96 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 23122437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).