5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide

C13H13BrClNO2S2 — CID 80579950

IUPAC5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide
SMILESCc1cccc(CCNS(=O)(=O)c2cc(Cl)c(Br)s2)c1
InChIInChI=1S/C13H13BrClNO2S2/c1-9-3-2-4-10(7-9)5-6-16-20(17,18)12-8-11(15)13(14)19-12/h2-4,7-8,16H,5-6H2,1H3
InChIKeyAXIAAHYEHIFTST-UHFFFAOYSA-N
MW394.74 g/mol
LogP3.99
Rot. Bonds5

About 5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide

5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide (PubChem CID 80579950) has the molecular formula C13H13BrClNO2S2 and a molecular weight of 394.74 g/mol. Its IUPAC name is 5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide
PubChem CID80579950
Molecular FormulaC13H13BrClNO2S2
Molecular Weight394.74 g/mol
Exact Mass392.93
IUPAC Name5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide
SMILESCc1cccc(CCNS(=O)(=O)c2cc(Cl)c(Br)s2)c1
InChIInChI=1S/C13H13BrClNO2S2/c1-9-3-2-4-10(7-9)5-6-16-20(17,18)12-8-11(15)13(14)19-12/h2-4,7-8,16H,5-6H2,1H3
InChIKeyAXIAAHYEHIFTST-UHFFFAOYSA-N
XLogP3.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(4-bromobutyl)-4-chlorothiophene-2-sulfonamide
CID 106846697
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide
CID 81090482
5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide
CID 116645089
N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbenzenesulfonamide
CID 3687846
5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide
CID 80578862
N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide
CID 79987465
5-bromo-N-[2-(4-fluorophenyl)ethyl]-4-methylthiophene-2-sulfonamide
CID 79994940
5-bromo-4-chloro-N-(2,4-dimethylphenyl)thiophene-2-sulfonamide
CID 80578616
2-amino-N-[2-(3-methylphenyl)ethyl]benzenesulfonamide
CID 62313894
N-[3-(aminomethyl)phenyl]-5-bromo-4-chlorothiophene-2-sulfonamide
CID 80577855
5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide
CID 80578453
5-bromo-4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]thiophene-2-sulfonamide
CID 103293302

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide (CID 80579950) is 5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide is Cc1cccc(CCNS(=O)(=O)c2cc(Cl)c(Br)s2)c1.
What is the InChIKey of 5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide?
The InChIKey is AXIAAHYEHIFTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO2S2/c1-9-3-2-4-10(7-9)5-6-16-20(17,18)12-8-11(15)13(14)19-12/h2-4,7-8,16H,5-6H2,1H3.
What are the key properties of 5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide?
5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide has a molecular weight of 394.74 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 80579950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).