4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide

C21H19BrCl2N2O4S — CID 66544745

IUPAC4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide
SMILESCOc1cc(CNc2ccc(S(N)(=O)=O)cc2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19BrCl2N2O4S/c1-29-20-8-14(11-26-16-4-6-17(7-5-16)31(25,27)28)18(22)10-21(20)30-12-13-2-3-15(23)9-19(13)24/h2-10,26H,11-12H2,1H3,(H2,25,27,28)
InChIKeyUXLAKYIUIDCKQP-UHFFFAOYSA-N
MW546.27 g/mol
LogP5.60
Rot. Bonds8

About 4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide

4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide (PubChem CID 66544745) has the molecular formula C21H19BrCl2N2O4S and a molecular weight of 546.27 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide
PubChem CID66544745
Molecular FormulaC21H19BrCl2N2O4S
Molecular Weight546.27 g/mol
Exact Mass543.96
IUPAC Name4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide
SMILESCOc1cc(CNc2ccc(S(N)(=O)=O)cc2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19BrCl2N2O4S/c1-29-20-8-14(11-26-16-4-6-17(7-5-16)31(25,27)28)18(22)10-21(20)30-12-13-2-3-15(23)9-19(13)24/h2-10,26H,11-12H2,1H3,(H2,25,27,28)
InChIKeyUXLAKYIUIDCKQP-UHFFFAOYSA-N
XLogP5.60
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.27
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]acetamide
CID 66544585
4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]benzenesulfonamide
CID 66542237
4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol
CID 66534180
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542018
1-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 66534188
3-chloro-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 66540125
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544823
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66543083
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66544818
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide?
The IUPAC name of 4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide (CID 66544745) is 4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide is COc1cc(CNc2ccc(S(N)(=O)=O)cc2)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide?
The InChIKey is UXLAKYIUIDCKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N2O4S/c1-29-20-8-14(11-26-16-4-6-17(7-5-16)31(25,27)28)18(22)10-21(20)30-12-13-2-3-15(23)9-19(13)24/h2-10,26H,11-12H2,1H3,(H2,25,27,28).
What are the key properties of 4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide?
4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide has a molecular weight of 546.27 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 66544745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).