2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide

C13H17Br2NO2S — CID 114148306

IUPAC2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCCC(Br)C1)c1ccccc1Br
InChIInChI=1S/C13H17Br2NO2S/c14-11-5-3-4-10(8-11)9-16-19(17,18)13-7-2-1-6-12(13)15/h1-2,6-7,10-11,16H,3-5,8-9H2
InChIKeyPZUNYZSERKGNCK-UHFFFAOYSA-N
MW411.16 g/mol
LogP3.68
Rot. Bonds4

About 2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide

2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide (PubChem CID 114148306) has the molecular formula C13H17Br2NO2S and a molecular weight of 411.16 g/mol. Its IUPAC name is 2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide
PubChem CID114148306
Molecular FormulaC13H17Br2NO2S
Molecular Weight411.16 g/mol
Exact Mass408.93
IUPAC Name2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCCC(Br)C1)c1ccccc1Br
InChIInChI=1S/C13H17Br2NO2S/c14-11-5-3-4-10(8-11)9-16-19(17,18)13-7-2-1-6-12(13)15/h1-2,6-7,10-11,16H,3-5,8-9H2
InChIKeyPZUNYZSERKGNCK-UHFFFAOYSA-N
XLogP3.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(3-chlorocyclopentyl)methyl]benzenesulfonamide
CID 106135299
N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 106135863
N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide
CID 106135853
2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide
CID 65032937
2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide
CID 97321593
2-amino-N-[(3-methylcyclohexyl)methyl]benzenesulfonamide
CID 104859207
2-amino-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 104859262
N-[(3-bromocyclohexyl)methyl]-5-ethylthiophene-2-sulfonamide
CID 106135842
4-(aminomethyl)-2-bromo-N-[(3-methylcyclohexyl)methyl]benzenesulfonamide
CID 106090828
2-bromo-N-[2-(cyclopropylamino)ethyl]benzenesulfonamide
CID 55100980
2-bromo-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888184
N-(1-adamantylmethyl)-2-bromobenzenesulfonamide
CID 3687690

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide (CID 114148306) is 2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide is O=S(=O)(NCC1CCCC(Br)C1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide?
The InChIKey is PZUNYZSERKGNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2S/c14-11-5-3-4-10(8-11)9-16-19(17,18)13-7-2-1-6-12(13)15/h1-2,6-7,10-11,16H,3-5,8-9H2.
What are the key properties of 2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide?
2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide has a molecular weight of 411.16 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide is sourced from PubChem (CID 114148306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).