3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide

C21H16Cl2FNO3S — CID 146601700

IUPAC3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc(-c2ccccc2)ccc1F)S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C21H16Cl2FNO3S/c1-2-10-25(29(27,28)20-13-16(22)12-17(23)21(20)26)19-11-15(8-9-18(19)24)14-6-4-3-5-7-14/h2-9,11-13,26H,1,10H2
InChIKeyMNDCXZNCAFMUFI-UHFFFAOYSA-N
MW452.33 g/mol
LogP5.89
Rot. Bonds6

About 3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide

3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide (PubChem CID 146601700) has the molecular formula C21H16Cl2FNO3S and a molecular weight of 452.33 g/mol. Its IUPAC name is 3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide
PubChem CID146601700
Molecular FormulaC21H16Cl2FNO3S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc(-c2ccccc2)ccc1F)S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C21H16Cl2FNO3S/c1-2-10-25(29(27,28)20-13-16(22)12-17(23)21(20)26)19-11-15(8-9-18(19)24)14-6-4-3-5-7-14/h2-9,11-13,26H,1,10H2
InChIKeyMNDCXZNCAFMUFI-UHFFFAOYSA-N
XLogP5.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.33
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545747
3-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545968
3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545977
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-fluoro-2-hydroxybenzenesulfonamide
CID 146546018
N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545789
5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545970
5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545986
3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide
CID 146546031
3,5-dichloro-N-(8-fluoronaphthalen-1-yl)-2-hydroxybenzenesulfonamide
CID 146601352
2-chloro-4-[(6-ethyl-8-fluorophenanthridin-5(6H)-yl)sulfonyl]phenol
CID 9979389
3,5-dichloro-N-[(4-ethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531335
N-((4'-Azidobiphenyl-3-yl)methyl)-3,5-dichloro-N-(4-fluorobenzyl)-2-hydroxybenzenesulfonamide
CID 58531353

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide (CID 146601700) is 3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide is C=CCN(c1cc(-c2ccccc2)ccc1F)S(=O)(=O)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide?
The InChIKey is MNDCXZNCAFMUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FNO3S/c1-2-10-25(29(27,28)20-13-16(22)12-17(23)21(20)26)19-11-15(8-9-18(19)24)14-6-4-3-5-7-14/h2-9,11-13,26H,1,10H2.
What are the key properties of 3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide?
3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide has a molecular weight of 452.33 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 146601700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).