4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide

C22H21Cl3N2O4S — CID 66540594

IUPAC4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide
SMILESCCOc1cc(CNc2ccc(S(N)(=O)=O)cc2)c(Cl)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl3N2O4S/c1-2-30-21-10-15(12-27-16-4-6-17(7-5-16)32(26,28)29)19(24)11-22(21)31-13-14-3-8-18(23)20(25)9-14/h3-11,27H,2,12-13H2,1H3,(H2,26,28,29)
InChIKeyDZBGBVJQRGVXBI-UHFFFAOYSA-N
MW515.85 g/mol
LogP5.88
Rot. Bonds9

About 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide

4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide (PubChem CID 66540594) has the molecular formula C22H21Cl3N2O4S and a molecular weight of 515.85 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide
PubChem CID66540594
Molecular FormulaC22H21Cl3N2O4S
Molecular Weight515.85 g/mol
Exact Mass514.03
IUPAC Name4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide
SMILESCCOc1cc(CNc2ccc(S(N)(=O)=O)cc2)c(Cl)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl3N2O4S/c1-2-30-21-10-15(12-27-16-4-6-17(7-5-16)32(26,28)29)19(24)11-22(21)31-13-14-3-8-18(23)20(25)9-14/h3-11,27H,2,12-13H2,1H3,(H2,26,28,29)
InChIKeyDZBGBVJQRGVXBI-UHFFFAOYSA-N
XLogP5.88
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.85
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]benzenesulfonamide
CID 66542237
N-[4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66540459
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66541127
N-[4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]acetamide
CID 66542397
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopropanamine
CID 66532073
4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 66532444
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 66542257
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide
CID 66544745

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide?
The IUPAC name of 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide (CID 66540594) is 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide is CCOc1cc(CNc2ccc(S(N)(=O)=O)cc2)c(Cl)cc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide?
The InChIKey is DZBGBVJQRGVXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N2O4S/c1-2-30-21-10-15(12-27-16-4-6-17(7-5-16)32(26,28)29)19(24)11-22(21)31-13-14-3-8-18(23)20(25)9-14/h3-11,27H,2,12-13H2,1H3,(H2,26,28,29).
What are the key properties of 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide?
4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide has a molecular weight of 515.85 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 66540594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).