4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide

C25H25Cl2N3O5S — CID 10187515

IUPAC4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(Cl)c(OCCN(C)C)c2)c(C)cc1Oc1cccc(Cl)c1C#N
InChIInChI=1S/C25H25Cl2N3O5S/c1-16-12-24(35-21-7-5-6-19(26)18(21)15-28)23(33-4)14-25(16)36(31,32)29-17-8-9-20(27)22(13-17)34-11-10-30(2)3/h5-9,12-14,29H,10-11H2,1-4H3
InChIKeyMAUQAYFXIMRDPW-UHFFFAOYSA-N
MW550.46 g/mol
LogP5.72
Rot. Bonds10

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

4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide (PubChem CID 10187515) has the molecular formula C25H25Cl2N3O5S and a molecular weight of 550.46 g/mol. Its IUPAC name is 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide
PubChem CID10187515
Molecular FormulaC25H25Cl2N3O5S
Molecular Weight550.46 g/mol
Exact Mass549.09
IUPAC Name4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(Cl)c(OCCN(C)C)c2)c(C)cc1Oc1cccc(Cl)c1C#N
InChIInChI=1S/C25H25Cl2N3O5S/c1-16-12-24(35-21-7-5-6-19(26)18(21)15-28)23(33-4)14-25(16)36(31,32)29-17-8-9-20(27)22(13-17)34-11-10-30(2)3/h5-9,12-14,29H,10-11H2,1-4H3
InChIKeyMAUQAYFXIMRDPW-UHFFFAOYSA-N
XLogP5.72
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide
CID 10117297
5-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-methoxybenzenesulfonamide
CID 57437853
3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 10222792
2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
CID 70033242
4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide
CID 10230368
4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 59068691
N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
CID 3765000
2-chloro-6-(2-methoxy-4-methylphenoxy)benzonitrile
CID 60701774
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-3-(3-ethenyl-5-hydroxyphenoxy)benzenesulfonamide
CID 142184435
N-(3-chloro-4-methylphenyl)-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 146076584
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide
CID 86593855
N-[5-[3-(dimethylamino)propylamino]-2-pyridinyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 113025801

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide?
The IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide (CID 10187515) is 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide?
The canonical SMILES for 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccc(Cl)c(OCCN(C)C)c2)c(C)cc1Oc1cccc(Cl)c1C#N.
What is the InChIKey of 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide?
The InChIKey is MAUQAYFXIMRDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5S/c1-16-12-24(35-21-7-5-6-19(26)18(21)15-28)23(33-4)14-25(16)36(31,32)29-17-8-9-20(27)22(13-17)34-11-10-30(2)3/h5-9,12-14,29H,10-11H2,1-4H3.
What are the key properties of 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide?
4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide has a molecular weight of 550.46 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide is sourced from PubChem (CID 10187515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).