3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide

C14H15BrClNO2S2 — CID 106611181

IUPAC3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(C)N(C)S(=O)(=O)c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C14H15BrClNO2S2/c1-9-4-7-14(20-9)10(2)17(3)21(18,19)11-5-6-13(16)12(15)8-11/h4-8,10H,1-3H3
InChIKeyJOHKACZBFILSBI-UHFFFAOYSA-N
MW408.77 g/mol
LogP4.85
Rot. Bonds4

About 3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide

3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide (PubChem CID 106611181) has the molecular formula C14H15BrClNO2S2 and a molecular weight of 408.77 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
PubChem CID106611181
Molecular FormulaC14H15BrClNO2S2
Molecular Weight408.77 g/mol
Exact Mass406.94
IUPAC Name3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(C)N(C)S(=O)(=O)c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C14H15BrClNO2S2/c1-9-4-7-14(20-9)10(2)17(3)21(18,19)11-5-6-13(16)12(15)8-11/h4-8,10H,1-3H3
InChIKeyJOHKACZBFILSBI-UHFFFAOYSA-N
XLogP4.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 61140502
5-bromo-N,4-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]thiophene-2-sulfonamide
CID 79995043
3-bromo-4-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzenesulfonamide
CID 106546875
3-bromo-4-chloro-N-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 106611794
2-amino-4-fluoro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 61140693
4-bromo-3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 81307886
3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide
CID 54877273
5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 61028042
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide
CID 104556395
3-bromo-4-chloro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 106545645
3-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 61059692

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide (CID 106611181) is 3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide is Cc1ccc(C(C)N(C)S(=O)(=O)c2ccc(Cl)c(Br)c2)s1.
What is the InChIKey of 3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
The InChIKey is JOHKACZBFILSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO2S2/c1-9-4-7-14(20-9)10(2)17(3)21(18,19)11-5-6-13(16)12(15)8-11/h4-8,10H,1-3H3.
What are the key properties of 3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide has a molecular weight of 408.77 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106611181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).