3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide

C23H27ClN4O5S — CID 23122477

IUPAC3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2cncnc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C
InChIInChI=1S/C23H27ClN4O5S/c1-16-18(24)6-5-7-22(16)34(29,30)27-23-21(13-25-15-26-23)33-14-17-8-9-19(31-4)20(12-17)32-11-10-28(2)3/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,25,26,27)
InChIKeyQKVXGARSFRNSOO-UHFFFAOYSA-N
MW507.01 g/mol
LogP3.77
Rot. Bonds11

About 3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide

3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide (PubChem CID 23122477) has the molecular formula C23H27ClN4O5S and a molecular weight of 507.01 g/mol. Its IUPAC name is 3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide
PubChem CID23122477
Molecular FormulaC23H27ClN4O5S
Molecular Weight507.01 g/mol
Exact Mass506.14
IUPAC Name3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2cncnc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C
InChIInChI=1S/C23H27ClN4O5S/c1-16-18(24)6-5-7-22(16)34(29,30)27-23-21(13-25-15-26-23)33-14-17-8-9-19(31-4)20(12-17)32-11-10-28(2)3/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,25,26,27)
InChIKeyQKVXGARSFRNSOO-UHFFFAOYSA-N
XLogP3.77
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 5271331
CID 5271331
CID 5271334
CID 5271334
CID 5271335
CID 5271335
CID 23122545
CID 23122545
CID 23122596
CID 23122596
CID 11620840
CID 11620840
CID 11691919
CID 11691919
CID 23122418
CID 23122418
CID 23122429
CID 23122429
CID 23122437
CID 23122437
CID 23122457
CID 23122457
CID 23122487
CID 23122487

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide (CID 23122477) is 3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide is COc1ccc(COc2cncnc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C.
What is the InChIKey of 3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide?
The InChIKey is QKVXGARSFRNSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5S/c1-16-18(24)6-5-7-22(16)34(29,30)27-23-21(13-25-15-26-23)33-14-17-8-9-19(31-4)20(12-17)32-11-10-28(2)3/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,25,26,27).
What are the key properties of 3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide has a molecular weight of 507.01 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 23122477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).