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

C24H28ClN3O5S — CID 23122886

IUPACN-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2cc(Cl)cnc2NS(=O)(=O)c2ccccc2C)cc1OCCN(C)C
InChIInChI=1S/C24H28ClN3O5S/c1-17-7-5-6-8-23(17)34(29,30)27-24-22(14-19(25)15-26-24)33-16-18-9-10-20(31-4)21(13-18)32-12-11-28(2)3/h5-10,13-15H,11-12,16H2,1-4H3,(H,26,27)
InChIKeyBBORWGSFDYQLJT-UHFFFAOYSA-N
MW506.02 g/mol
LogP4.37
Rot. Bonds11

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

N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide (PubChem CID 23122886) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide
PubChem CID23122886
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC NameN-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2cc(Cl)cnc2NS(=O)(=O)c2ccccc2C)cc1OCCN(C)C
InChIInChI=1S/C24H28ClN3O5S/c1-17-7-5-6-8-23(17)34(29,30)27-24-22(14-19(25)15-26-24)33-16-18-9-10-20(31-4)21(13-18)32-12-11-28(2)3/h5-10,13-15H,11-12,16H2,1-4H3,(H,26,27)
InChIKeyBBORWGSFDYQLJT-UHFFFAOYSA-N
XLogP4.37
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide (CID 23122886) is N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide is COc1ccc(COc2cc(Cl)cnc2NS(=O)(=O)c2ccccc2C)cc1OCCN(C)C.
What is the InChIKey of N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide?
The InChIKey is BBORWGSFDYQLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-17-7-5-6-8-23(17)34(29,30)27-24-22(14-19(25)15-26-24)33-16-18-9-10-20(31-4)21(13-18)32-12-11-28(2)3/h5-10,13-15H,11-12,16H2,1-4H3,(H,26,27).
What are the key properties of N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide?
N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide has a molecular weight of 506.02 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 23122886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).