N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

C24H19Cl2NO5S2 — CID 15445841

IUPACN-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2c(Cl)c(Cl)c(O)c3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19Cl2NO5S2/c1-15-7-11-17(12-8-15)33(29,30)27(34(31,32)18-13-9-16(2)10-14-18)23-19-5-3-4-6-20(19)24(28)22(26)21(23)25/h3-14,28H,1-2H3
InChIKeyFSEKSQNOKNTQHU-UHFFFAOYSA-N
MW536.46 g/mol
LogP6.05
Rot. Bonds5

About N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 15445841) has the molecular formula C24H19Cl2NO5S2 and a molecular weight of 536.46 g/mol. Its IUPAC name is N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID15445841
Molecular FormulaC24H19Cl2NO5S2
Molecular Weight536.46 g/mol
Exact Mass535.01
IUPAC NameN-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2c(Cl)c(Cl)c(O)c3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19Cl2NO5S2/c1-15-7-11-17(12-8-15)33(29,30)27(34(31,32)18-13-9-16(2)10-14-18)23-19-5-3-4-6-20(19)24(28)22(26)21(23)25/h3-14,28H,1-2H3
InChIKeyFSEKSQNOKNTQHU-UHFFFAOYSA-N
XLogP6.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dichlorophenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 14611924
N-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)acetamide
CID 1180628
N-(4-hydroxy-3,5-dimethylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 13437572
2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol
CID 141482918
N-(2,5-dichloro-4-hydroxyphenyl)-4-methyl-N-(2-methyl-1H-indol-3-yl)benzenesulfonamide
CID 171341818
N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 139086666
2,3,4,5,6-pentachlorophenol;toluene
CID 87345161
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 1127294
N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149474
sodium;N,N-dichloro-4-methylbenzenesulfonamide;hydride
CID 173126628
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 15445841) is N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2c(Cl)c(Cl)c(O)c3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is FSEKSQNOKNTQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2NO5S2/c1-15-7-11-17(12-8-15)33(29,30)27(34(31,32)18-13-9-16(2)10-14-18)23-19-5-3-4-6-20(19)24(28)22(26)21(23)25/h3-14,28H,1-2H3.
What are the key properties of N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 536.46 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichloro-4-hydroxynaphthalen-1-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 15445841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).