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

C11H7BrCl2FNO2S2 — CID 103088311

IUPACN-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1sccc1Br)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C11H7BrCl2FNO2S2/c12-6-3-4-19-8(6)5-16-20(17,18)9-2-1-7(13)11(15)10(9)14/h1-4,16H,5H2
InChIKeyYHHROYGTNIRRAO-UHFFFAOYSA-N
MW419.12 g/mol
LogP4.43
Rot. Bonds4

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

N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide (PubChem CID 103088311) has the molecular formula C11H7BrCl2FNO2S2 and a molecular weight of 419.12 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
PubChem CID103088311
Molecular FormulaC11H7BrCl2FNO2S2
Molecular Weight419.12 g/mol
Exact Mass416.85
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1sccc1Br)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C11H7BrCl2FNO2S2/c12-6-3-4-19-8(6)5-16-20(17,18)9-2-1-7(13)11(15)10(9)14/h1-4,16H,5H2
InChIKeyYHHROYGTNIRRAO-UHFFFAOYSA-N
XLogP4.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.12
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide
CID 103077587
N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088278
2,4-dibromo-N-[(3-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 78983691
N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide
CID 105117635
N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 79471456
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide
CID 115598090
N-(3-bromo-4-chlorophenyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088310
2,4-dichloro-3-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 103088486
N-(2-bromo-5-fluorophenyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 107640855
N-[(3-bromothiophen-2-yl)methyl]-1-(3-chloro-2-fluorophenyl)methanamine
CID 115695957
5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 81481745
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline
CID 107610481

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide (CID 103088311) is N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide is O=S(=O)(NCc1sccc1Br)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
The InChIKey is YHHROYGTNIRRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl2FNO2S2/c12-6-3-4-19-8(6)5-16-20(17,18)9-2-1-7(13)11(15)10(9)14/h1-4,16H,5H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide has a molecular weight of 419.12 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103088311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).