N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide

C15H9Cl2F6NO3S — CID 3867018

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C15H9Cl2F6NO3S/c16-10-4-11(17)13(25)12(5-10)28(26,27)24-6-7-1-8(14(18,19)20)3-9(2-7)15(21,22)23/h1-5,24-25H,6H2
InChIKeyFSPANEPYERCZBI-UHFFFAOYSA-N
MW468.20 g/mol
LogP5.22
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide (PubChem CID 3867018) has the molecular formula C15H9Cl2F6NO3S and a molecular weight of 468.20 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
PubChem CID3867018
Molecular FormulaC15H9Cl2F6NO3S
Molecular Weight468.20 g/mol
Exact Mass466.96
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C15H9Cl2F6NO3S/c16-10-4-11(17)13(25)12(5-10)28(26,27)24-6-7-1-8(14(18,19)20)3-9(2-7)15(21,22)23/h1-5,24-25H,6H2
InChIKeyFSPANEPYERCZBI-UHFFFAOYSA-N
XLogP5.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.20
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[(4-chlorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 21227266
2,4-dichloro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3332822
3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide
CID 166255880
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 3862785
3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide
CID 167781695
5-chloro-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3794261
5-chloro-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 4982528
3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide
CID 86659762
3,5-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxybenzenesulfonamide
CID 3751185
3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide
CID 146601207
8-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]naphthalene-1-sulfonamide
CID 3868587
3,5-bis(trifluoromethyl)-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 3471758

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide (CID 3867018) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide is O=S(=O)(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide?
The InChIKey is FSPANEPYERCZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F6NO3S/c16-10-4-11(17)13(25)12(5-10)28(26,27)24-6-7-1-8(14(18,19)20)3-9(2-7)15(21,22)23/h1-5,24-25H,6H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide has a molecular weight of 468.20 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 3867018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).