N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide

C24H27ClN2O5S — CID 10117297

IUPACN-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide
SMILESCOc1cc(-c2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)c(OCCN(C)C)c2)cc1OC
InChIInChI=1S/C24H27ClN2O5S/c1-27(2)12-13-32-21-14-18(10-11-20(21)25)26-33(28,29)24-16-23(31-4)22(30-3)15-19(24)17-8-6-5-7-9-17/h5-11,14-16,26H,12-13H2,1-4H3
InChIKeyGDDGNQJKQOHKKJ-UHFFFAOYSA-N
MW491.01 g/mol
LogP4.77
Rot. Bonds10

About N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide

N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide (PubChem CID 10117297) has the molecular formula C24H27ClN2O5S and a molecular weight of 491.01 g/mol. Its IUPAC name is N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide
PubChem CID10117297
Molecular FormulaC24H27ClN2O5S
Molecular Weight491.01 g/mol
Exact Mass490.13
IUPAC NameN-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide
SMILESCOc1cc(-c2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)c(OCCN(C)C)c2)cc1OC
InChIInChI=1S/C24H27ClN2O5S/c1-27(2)12-13-32-21-14-18(10-11-20(21)25)26-33(28,29)24-16-23(31-4)22(30-3)15-19(24)17-8-6-5-7-9-17/h5-11,14-16,26H,12-13H2,1-4H3
InChIKeyGDDGNQJKQOHKKJ-UHFFFAOYSA-N
XLogP4.77
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-methoxybenzenesulfonamide
CID 57437853
4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide
CID 10187515
2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
CID 70033242
3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 10222792
4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 59068691
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide
CID 86593855
4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane
CID 142072355
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-3-(3-ethenyl-5-hydroxyphenoxy)benzenesulfonamide
CID 142184435
3-[(4-chloro-3-methoxyphenyl)sulfamoyl-methylamino]propanoic acid
CID 107620926
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide
CID 10482753
N-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-4-iodobenzenesulfonamide
CID 10188202
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide
CID 10029962

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide (CID 10117297) is N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide is COc1cc(-c2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)c(OCCN(C)C)c2)cc1OC.
What is the InChIKey of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide?
The InChIKey is GDDGNQJKQOHKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5S/c1-27(2)12-13-32-21-14-18(10-11-20(21)25)26-33(28,29)24-16-23(31-4)22(30-3)15-19(24)17-8-6-5-7-9-17/h5-11,14-16,26H,12-13H2,1-4H3.
What are the key properties of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide?
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide has a molecular weight of 491.01 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide is sourced from PubChem (CID 10117297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).