1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide

C22H14Cl2F2N2O5S2 — CID 86634483

IUPAC1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide
SMILESO=S(=O)(Nc1cccc(Cl)c1F)c1cc(S(=O)(=O)Nc2cccc(Cl)c2F)c2cc(O)ccc2c1
InChIInChI=1S/C22H14Cl2F2N2O5S2/c23-16-3-1-5-18(21(16)25)27-34(30,31)14-9-12-7-8-13(29)10-15(12)20(11-14)35(32,33)28-19-6-2-4-17(24)22(19)26/h1-11,27-29H
InChIKeyJHYNSSACTRKFEG-UHFFFAOYSA-N
MW559.40 g/mol
LogP5.73
Rot. Bonds6

About 1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide

1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide (PubChem CID 86634483) has the molecular formula C22H14Cl2F2N2O5S2 and a molecular weight of 559.40 g/mol. Its IUPAC name is 1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide
PubChem CID86634483
Molecular FormulaC22H14Cl2F2N2O5S2
Molecular Weight559.40 g/mol
Exact Mass557.97
IUPAC Name1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide
SMILESO=S(=O)(Nc1cccc(Cl)c1F)c1cc(S(=O)(=O)Nc2cccc(Cl)c2F)c2cc(O)ccc2c1
InChIInChI=1S/C22H14Cl2F2N2O5S2/c23-16-3-1-5-18(21(16)25)27-34(30,31)14-9-12-7-8-13(29)10-15(12)20(11-14)35(32,33)28-19-6-2-4-17(24)22(19)26/h1-11,27-29H
InChIKeyJHYNSSACTRKFEG-UHFFFAOYSA-N
XLogP5.73
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.40
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-hydroxy-1-N,3-N-diphenylnaphthalene-1,3-disulfonamide
CID 1376755
7-hydroxy-1-N,3-N-bis(3-methylphenyl)naphthalene-1,3-disulfonamide
CID 86634474
4-amino-3-chloro-N-(3-chloro-2-fluorophenyl)benzenesulfonamide
CID 115329618
5-amino-N-(3-chloro-2-fluorophenyl)-3-fluoro-2-methylbenzenesulfonamide
CID 79898910
3-chloro-N-(2-fluoro-3-hydroxyphenyl)-2-hydroxybenzenesulfonamide
CID 139011372
5-chloro-N-(3-chloro-2-fluorophenyl)-2-methylbenzenesulfonamide
CID 38890087
N-(3-chloro-2-fluorophenyl)-3-(1-hydroxyethyl)benzenesulfonamide
CID 43507543
N-(2,3-dichlorophenyl)-3,5-difluorobenzenesulfonamide
CID 92510677
3-amino-N-(3-chloro-2-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 79885971
2,5-dibromo-N-(3-chloro-2-fluorophenyl)-4-methylbenzenesulfonamide
CID 81427284
7-hydroxynaphthalene-1,3-disulfonyl chloride
CID 86634467
3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]propanoate
CID 8934203

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide (CID 86634483) is 1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide is O=S(=O)(Nc1cccc(Cl)c1F)c1cc(S(=O)(=O)Nc2cccc(Cl)c2F)c2cc(O)ccc2c1.
What is the InChIKey of 1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
The InChIKey is JHYNSSACTRKFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F2N2O5S2/c23-16-3-1-5-18(21(16)25)27-34(30,31)14-9-12-7-8-13(29)10-15(12)20(11-14)35(32,33)28-19-6-2-4-17(24)22(19)26/h1-11,27-29H.
What are the key properties of 1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide has a molecular weight of 559.40 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide is sourced from PubChem (CID 86634483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).