1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide

C25H28F2N2O7S2 — CID 141157276

IUPAC1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
SMILESCCCOc1cc(F)cc(NS(=O)(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(F)cc(OCCC)c3)c2)c1
InChIInChI=1S/C25H28F2N2O7S2/c1-4-8-35-21-12-17(26)10-19(14-21)28-37(30,31)23-6-7-24(34-3)25(16-23)38(32,33)29-20-11-18(27)13-22(15-20)36-9-5-2/h6-7,10-16,28-29H,4-5,8-9H2,1-3H3
InChIKeyGSFBTAQUAUPJDV-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.15
Rot. Bonds13

About 1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide

1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide (PubChem CID 141157276) has the molecular formula C25H28F2N2O7S2 and a molecular weight of 570.64 g/mol. Its IUPAC name is 1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
PubChem CID141157276
Molecular FormulaC25H28F2N2O7S2
Molecular Weight570.64 g/mol
Exact Mass570.13
IUPAC Name1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
SMILESCCCOc1cc(F)cc(NS(=O)(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(F)cc(OCCC)c3)c2)c1
InChIInChI=1S/C25H28F2N2O7S2/c1-4-8-35-21-12-17(26)10-19(14-21)28-37(30,31)23-6-7-24(34-3)25(16-23)38(32,33)29-20-11-18(27)13-22(15-20)36-9-5-2/h6-7,10-16,28-29H,4-5,8-9H2,1-3H3
InChIKeyGSFBTAQUAUPJDV-UHFFFAOYSA-N
XLogP5.15
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157115
4-methoxy-1-N,3-N-bis(2-propoxyphenyl)benzene-1,3-disulfonamide
CID 25060735
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-disulfonamide
CID 3106646
5-bromo-N-(3,5-difluorophenyl)-2-methoxybenzenesulfonamide
CID 35940097
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
3-cyano-N-(4-fluorophenyl)-4-propoxybenzenesulfonamide
CID 171134204
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157222
5-fluoro-2-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 17018087
3,4-dimethoxy-N-(2-propoxyphenyl)benzenesulfonamide
CID 4828136
N-[2-(4-fluorophenoxy)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 30365751

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide (CID 141157276) is 1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide is CCCOc1cc(F)cc(NS(=O)(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(F)cc(OCCC)c3)c2)c1.
What is the InChIKey of 1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The InChIKey is GSFBTAQUAUPJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O7S2/c1-4-8-35-21-12-17(26)10-19(14-21)28-37(30,31)23-6-7-24(34-3)25(16-23)38(32,33)29-20-11-18(27)13-22(15-20)36-9-5-2/h6-7,10-16,28-29H,4-5,8-9H2,1-3H3.
What are the key properties of 1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide has a molecular weight of 570.64 g/mol, XLogP of 5.15, 13 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(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide is sourced from PubChem (CID 141157276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).