N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide

C13H9BrCl2FNO2S — CID 103088278

IUPACN-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1Br)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H9BrCl2FNO2S/c14-9-4-2-1-3-8(9)7-18-21(19,20)11-6-5-10(15)13(17)12(11)16/h1-6,18H,7H2
InChIKeyWLVQQTQJTSWSRT-UHFFFAOYSA-N
MW413.10 g/mol
LogP4.37
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide

N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide (PubChem CID 103088278) has the molecular formula C13H9BrCl2FNO2S and a molecular weight of 413.10 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
PubChem CID103088278
Molecular FormulaC13H9BrCl2FNO2S
Molecular Weight413.10 g/mol
Exact Mass410.89
IUPAC NameN-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1Br)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H9BrCl2FNO2S/c14-9-4-2-1-3-8(9)7-18-21(19,20)11-6-5-10(15)13(17)12(11)16/h1-6,18H,7H2
InChIKeyWLVQQTQJTSWSRT-UHFFFAOYSA-N
XLogP4.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.10
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 115610877
N-[(2-bromophenyl)methyl]-2-chloro-4-fluorobenzenesulfonamide
CID 3673714
2-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 25146907
N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088311
2-(aminomethyl)-N-[(2-bromophenyl)methyl]-5-fluorobenzenesulfonamide
CID 106051903
2,5-dichloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 4858598
N-(3-bromo-4-chlorophenyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088310
2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 4982675
4-amino-2-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 28525638
2,4-dichloro-3-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 103088486
N-(2-bromo-5-fluorophenyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 107640855
3-bromo-4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 106610688

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide (CID 103088278) is N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide is O=S(=O)(NCc1ccccc1Br)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
The InChIKey is WLVQQTQJTSWSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2FNO2S/c14-9-4-2-1-3-8(9)7-18-21(19,20)11-6-5-10(15)13(17)12(11)16/h1-6,18H,7H2.
What are the key properties of N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide has a molecular weight of 413.10 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103088278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).