1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide

C25H26F4N2O7S2 — CID 141157446

IUPAC1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(F)cc(OC(C)C)cc2F)cc1S(=O)(=O)Nc1c(F)cc(OC(C)C)cc1F
InChIInChI=1S/C25H26F4N2O7S2/c1-13(2)37-15-8-18(26)24(19(27)9-15)30-39(32,33)17-6-7-22(36-5)23(12-17)40(34,35)31-25-20(28)10-16(11-21(25)29)38-14(3)4/h6-14,30-31H,1-5H3
InChIKeyWHMRJWNQVXDUNR-UHFFFAOYSA-N
MW606.62 g/mol
LogP5.43
Rot. Bonds11

About 1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide

1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide (PubChem CID 141157446) has the molecular formula C25H26F4N2O7S2 and a molecular weight of 606.62 g/mol. Its IUPAC name is 1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide
PubChem CID141157446
Molecular FormulaC25H26F4N2O7S2
Molecular Weight606.62 g/mol
Exact Mass606.11
IUPAC Name1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(F)cc(OC(C)C)cc2F)cc1S(=O)(=O)Nc1c(F)cc(OC(C)C)cc1F
InChIInChI=1S/C25H26F4N2O7S2/c1-13(2)37-15-8-18(26)24(19(27)9-15)30-39(32,33)17-6-7-22(36-5)23(12-17)40(34,35)31-25-20(28)10-16(11-21(25)29)38-14(3)4/h6-14,30-31H,1-5H3
InChIKeyWHMRJWNQVXDUNR-UHFFFAOYSA-N
XLogP5.43
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide with MolForge

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Related Compounds

1-N,3-N-bis(3-fluoro-2-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157396
1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157254
1-N,3-N-bis(2-fluoro-6-iodo-4-nitrosophenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157303
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-disulfonamide
CID 3106646
3-fluoro-N-(4-methoxyphenyl)-4-propan-2-yloxybenzenesulfonamide
CID 110758244
3-fluoro-N-(2-methoxyphenyl)-4-propan-2-yloxybenzenesulfonamide
CID 110758242
1-N,3-N-bis(4-fluoro-2-methylphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 138393240
1-N,3-N-bis(5-fluoro-2-iodophenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157193
2-methoxy-5-methylsulfonyl-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 110300294
5-fluoro-2-methoxy-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 53288956
2-methoxy-5-methylsulfonyl-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 110300252
1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157115

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide (CID 141157446) is 1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide is COc1ccc(S(=O)(=O)Nc2c(F)cc(OC(C)C)cc2F)cc1S(=O)(=O)Nc1c(F)cc(OC(C)C)cc1F.
What is the InChIKey of 1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The InChIKey is WHMRJWNQVXDUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N2O7S2/c1-13(2)37-15-8-18(26)24(19(27)9-15)30-39(32,33)17-6-7-22(36-5)23(12-17)40(34,35)31-25-20(28)10-16(11-21(25)29)38-14(3)4/h6-14,30-31H,1-5H3.
What are the key properties of 1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
1-N,3-N-bis(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide has a molecular weight of 606.62 g/mol, XLogP of 5.43, 11 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(2,6-difluoro-4-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide is sourced from PubChem (CID 141157446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).