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

C24H27Cl2N3O5S — CID 11620840

IUPAC3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2cc(Cl)cnc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C
InChIInChI=1S/C24H27Cl2N3O5S/c1-16-19(26)6-5-7-23(16)35(30,31)28-24-22(13-18(25)14-27-24)34-15-17-8-9-20(32-4)21(12-17)33-11-10-29(2)3/h5-9,12-14H,10-11,15H2,1-4H3,(H,27,28)
InChIKeyZFDCMISRARQVTQ-UHFFFAOYSA-N
MW540.47 g/mol
LogP5.03
Rot. Bonds11

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

3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide (PubChem CID 11620840) has the molecular formula C24H27Cl2N3O5S and a molecular weight of 540.47 g/mol. Its IUPAC name is 3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide
PubChem CID11620840
Molecular FormulaC24H27Cl2N3O5S
Molecular Weight540.47 g/mol
Exact Mass539.10
IUPAC Name3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2cc(Cl)cnc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C
InChIInChI=1S/C24H27Cl2N3O5S/c1-16-19(26)6-5-7-23(16)35(30,31)28-24-22(13-18(25)14-27-24)34-15-17-8-9-20(32-4)21(12-17)33-11-10-29(2)3/h5-9,12-14H,10-11,15H2,1-4H3,(H,27,28)
InChIKeyZFDCMISRARQVTQ-UHFFFAOYSA-N
XLogP5.03
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide (CID 11620840) is 3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide is COc1ccc(COc2cc(Cl)cnc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C.
What is the InChIKey of 3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide?
The InChIKey is ZFDCMISRARQVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O5S/c1-16-19(26)6-5-7-23(16)35(30,31)28-24-22(13-18(25)14-27-24)34-15-17-8-9-20(32-4)21(12-17)33-11-10-29(2)3/h5-9,12-14H,10-11,15H2,1-4H3,(H,27,28).
What are the key properties of 3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide?
3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide has a molecular weight of 540.47 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-chloro-3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-2-pyridinyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 11620840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).