3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide

C13H11BrN2O2S2 — CID 61073929

IUPAC3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide
SMILESCC(NS(=O)(=O)c1sccc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C13H11BrN2O2S2/c1-9(11-4-2-10(8-15)3-5-11)16-20(17,18)13-12(14)6-7-19-13/h2-7,9,16H,1H3
InChIKeyAVOXEHOZMKQBBU-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.42
Rot. Bonds4

About 3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide

3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide (PubChem CID 61073929) has the molecular formula C13H11BrN2O2S2 and a molecular weight of 371.28 g/mol. Its IUPAC name is 3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide
PubChem CID61073929
Molecular FormulaC13H11BrN2O2S2
Molecular Weight371.28 g/mol
Exact Mass369.94
IUPAC Name3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide
SMILESCC(NS(=O)(=O)c1sccc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C13H11BrN2O2S2/c1-9(11-4-2-10(8-15)3-5-11)16-20(17,18)13-12(14)6-7-19-13/h2-7,9,16H,1H3
InChIKeyAVOXEHOZMKQBBU-UHFFFAOYSA-N
XLogP3.42
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 55681636
2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 61040952
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
3-bromo-N-[1-(2-methylphenyl)ethyl]thiophene-2-sulfonamide
CID 61072943
4-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 61125319
3-bromo-N-[1-(2,4-dimethylphenyl)ethyl]thiophene-2-sulfonamide
CID 61068609
3-bromo-N-(cyanomethyl)thiophene-2-sulfonamide
CID 61458188
3-bromo-N-(1-cyclopropylethyl)thiophene-2-sulfonamide
CID 61073735
3-bromo-N-(1-chloro-3-methylbutan-2-yl)thiophene-2-sulfonamide
CID 79268179
3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 61125318
3-bromo-N-(1-phenylpropyl)thiophene-2-sulfonamide
CID 62047666
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide (CID 61073929) is 3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide is CC(NS(=O)(=O)c1sccc1Br)c1ccc(C#N)cc1.
What is the InChIKey of 3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide?
The InChIKey is AVOXEHOZMKQBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S2/c1-9(11-4-2-10(8-15)3-5-11)16-20(17,18)13-12(14)6-7-19-13/h2-7,9,16H,1H3.
What are the key properties of 3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide?
3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide has a molecular weight of 371.28 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 61073929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).