N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide

C13H8BrCl2F2NO3S — CID 176863719

IUPACN-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Br)c1F)c1cc(Cl)cc(CO)c1Cl
InChIInChI=1S/C13H8BrCl2F2NO3S/c14-11-8(17)1-2-9(13(11)18)19-23(21,22)10-4-7(15)3-6(5-20)12(10)16/h1-4,19-20H,5H2
InChIKeyNNRWEPQKKURPKG-UHFFFAOYSA-N
MW447.08 g/mol
LogP4.33
Rot. Bonds4

About N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide

N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide (PubChem CID 176863719) has the molecular formula C13H8BrCl2F2NO3S and a molecular weight of 447.08 g/mol. Its IUPAC name is N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
PubChem CID176863719
Molecular FormulaC13H8BrCl2F2NO3S
Molecular Weight447.08 g/mol
Exact Mass444.88
IUPAC NameN-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Br)c1F)c1cc(Cl)cc(CO)c1Cl
InChIInChI=1S/C13H8BrCl2F2NO3S/c14-11-8(17)1-2-9(13(11)18)19-23(21,22)10-4-7(15)3-6(5-20)12(10)16/h1-4,19-20H,5H2
InChIKeyNNRWEPQKKURPKG-UHFFFAOYSA-N
XLogP4.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.08
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide
CID 164934770
3-(aminomethyl)-N-(2-bromophenyl)-2,5-dichlorobenzenesulfonamide
CID 106061184
N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
CID 168678333
5-bromo-N-[4-chloro-2-(hydroxymethyl)phenyl]-2-methoxybenzenesulfonamide
CID 3518295
2-amino-N-(4-bromo-2-fluorophenyl)-5-chlorobenzenesulfonamide
CID 60986146
2,5-dichloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(hydroxymethyl)benzenesulfonamide
CID 106000088
5-chloro-2-methyl-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 38888748
5-amino-N-(2-bromo-5-chlorophenyl)-2-fluorobenzenesulfonamide
CID 81262650
N-(2,4-dichlorophenyl)-2-fluoro-4-(hydroxymethyl)benzenesulfonamide
CID 107380788
5-amino-N-(2-bromo-4-chlorophenyl)-2-fluoro-4-methylbenzenesulfonamide
CID 81252515
3-amino-5-chloro-N-(4-chloro-2-iodophenyl)-2-fluorobenzenesulfonamide
CID 107624597
2-amino-N-(2-bromo-4-fluorophenyl)-5-chlorobenzenesulfonamide
CID 60986083

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide?
The IUPAC name of N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide (CID 176863719) is N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide?
The canonical SMILES for N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Br)c1F)c1cc(Cl)cc(CO)c1Cl.
What is the InChIKey of N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide?
The InChIKey is NNRWEPQKKURPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2F2NO3S/c14-11-8(17)1-2-9(13(11)18)19-23(21,22)10-4-7(15)3-6(5-20)12(10)16/h1-4,19-20H,5H2.
What are the key properties of N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide?
N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide has a molecular weight of 447.08 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide is sourced from PubChem (CID 176863719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).