3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide

C12H17Br2NO2S2 — CID 103969987

IUPAC3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1(CBr)CCCCC1)c1sccc1Br
InChIInChI=1S/C12H17Br2NO2S2/c13-8-12(5-2-1-3-6-12)9-15-19(16,17)11-10(14)4-7-18-11/h4,7,15H,1-3,5-6,8-9H2
InChIKeyAEJTTXHLMMJMPO-UHFFFAOYSA-N
MW431.22 g/mol
LogP4.13
Rot. Bonds5

About 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide

3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide (PubChem CID 103969987) has the molecular formula C12H17Br2NO2S2 and a molecular weight of 431.22 g/mol. Its IUPAC name is 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide
PubChem CID103969987
Molecular FormulaC12H17Br2NO2S2
Molecular Weight431.22 g/mol
Exact Mass428.91
IUPAC Name3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1(CBr)CCCCC1)c1sccc1Br
InChIInChI=1S/C12H17Br2NO2S2/c13-8-12(5-2-1-3-6-12)9-15-19(16,17)11-10(14)4-7-18-11/h4,7,15H,1-3,5-6,8-9H2
InChIKeyAEJTTXHLMMJMPO-UHFFFAOYSA-N
XLogP4.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[1-(bromomethyl)cyclohexyl]thiophene-2-sulfonamide
CID 113271024
3-bromo-N-[(1-cyclopropylcyclopropyl)methyl]thiophene-2-sulfonamide
CID 103838056
3-bromo-N-[(4-methylpiperidin-4-yl)methyl]thiophene-2-sulfonamide
CID 113400598
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide
CID 106613159
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide
CID 103969700
3-bromo-N-(cyclohexylmethyl)thiophene-2-sulfonamide
CID 61074456
3-bromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-2-sulfonamide
CID 65121729
3-bromo-N-ethylthiophene-2-sulfonamide
CID 61072476
N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
CID 103969990
5-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]-2-methylthiophene-3-sulfonamide
CID 113295045
3-bromo-N-(cyanomethyl)thiophene-2-sulfonamide
CID 61458188
3-bromo-N-[3-(methylamino)propyl]thiophene-2-sulfonamide;hydrochloride
CID 119964647

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide (CID 103969987) is 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide is O=S(=O)(NCC1(CBr)CCCCC1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide?
The InChIKey is AEJTTXHLMMJMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S2/c13-8-12(5-2-1-3-6-12)9-15-19(16,17)11-10(14)4-7-18-11/h4,7,15H,1-3,5-6,8-9H2.
What are the key properties of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide?
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide has a molecular weight of 431.22 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 103969987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).