1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide

C21H18Cl2F2N2O7S2 — CID 141157254

IUPAC1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(F)cc(Cl)cc2OC)cc1S(=O)(=O)Nc1c(F)cc(Cl)cc1OC
InChIInChI=1S/C21H18Cl2F2N2O7S2/c1-32-16-5-4-13(35(28,29)26-20-14(24)6-11(22)8-17(20)33-2)10-19(16)36(30,31)27-21-15(25)7-12(23)9-18(21)34-3/h4-10,26-27H,1-3H3
InChIKeyKUDHXCZTXSFFNF-UHFFFAOYSA-N
MW583.42 g/mol
LogP4.90
Rot. Bonds9

About 1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide

1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide (PubChem CID 141157254) has the molecular formula C21H18Cl2F2N2O7S2 and a molecular weight of 583.42 g/mol. Its IUPAC name is 1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
PubChem CID141157254
Molecular FormulaC21H18Cl2F2N2O7S2
Molecular Weight583.42 g/mol
Exact Mass581.99
IUPAC Name1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(F)cc(Cl)cc2OC)cc1S(=O)(=O)Nc1c(F)cc(Cl)cc1OC
InChIInChI=1S/C21H18Cl2F2N2O7S2/c1-32-16-5-4-13(35(28,29)26-20-14(24)6-11(22)8-17(20)33-2)10-19(16)36(30,31)27-21-15(25)7-12(23)9-18(21)34-3/h4-10,26-27H,1-3H3
InChIKeyKUDHXCZTXSFFNF-UHFFFAOYSA-N
XLogP4.90
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.42
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157446
1-N,3-N-bis(2-fluoro-6-iodo-4-nitrosophenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157303
N-(4-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 19109264
N-(4-chlorophenyl)-5-fluoro-2-methoxybenzenesulfonamide
CID 41446937
3-bromo-N-(4-chloro-2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 4847840
1-N,3-N-bis(4-fluoro-2-methylphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 138393240
1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157115
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-disulfonamide
CID 3106646
CID 70601990
CID 70601990
2-methoxy-5-methylsulfonyl-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 110300294
1-N,3-N-bis(5-fluoro-2-iodophenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157193
5-chloro-N-(5-chloro-2-methoxyphenyl)-2-methoxybenzenesulfonamide
CID 1326389

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide (CID 141157254) is 1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide is COc1ccc(S(=O)(=O)Nc2c(F)cc(Cl)cc2OC)cc1S(=O)(=O)Nc1c(F)cc(Cl)cc1OC.
What is the InChIKey of 1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The InChIKey is KUDHXCZTXSFFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F2N2O7S2/c1-32-16-5-4-13(35(28,29)26-20-14(24)6-11(22)8-17(20)33-2)10-19(16)36(30,31)27-21-15(25)7-12(23)9-18(21)34-3/h4-10,26-27H,1-3H3.
What are the key properties of 1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide has a molecular weight of 583.42 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide is sourced from PubChem (CID 141157254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).