N-[(4-bromophenyl)methyl]azepane-1-sulfonamide

C13H19BrN2O2S — CID 55223918

IUPACN-[(4-bromophenyl)methyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCc1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C13H19BrN2O2S/c14-13-7-5-12(6-8-13)11-15-19(17,18)16-9-3-1-2-4-10-16/h5-8,15H,1-4,9-11H2
InChIKeyKZMPZDQLOSENPO-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.66
Rot. Bonds4

About N-[(4-bromophenyl)methyl]azepane-1-sulfonamide

N-[(4-bromophenyl)methyl]azepane-1-sulfonamide (PubChem CID 55223918) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]azepane-1-sulfonamide
PubChem CID55223918
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC NameN-[(4-bromophenyl)methyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCc1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C13H19BrN2O2S/c14-13-7-5-12(6-8-13)11-15-19(17,18)16-9-3-1-2-4-10-16/h5-8,15H,1-4,9-11H2
InChIKeyKZMPZDQLOSENPO-UHFFFAOYSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-aminophenyl)methyl]azepane-1-sulfonamide
CID 43604589
N-benzylpiperidine-1-sulfonamide
CID 2989594
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777
1-(4-bromophenyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]methanesulfonamide
CID 46767818
1-[(4-bromophenyl)methylsulfamoyl]piperidine-2-carboxylic acid
CID 60859548
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-sulfonamide
CID 35388805
N-[(3-aminophenyl)methyl]azepane-1-sulfonamide
CID 43593573
N-[(3-bromothiophen-2-yl)methyl]azepane-1-sulfonamide
CID 78983748
N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide
CID 65032852
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)azepane-1-sulfonamide;hydrochloride
CID 120724137
5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid
CID 75356375
N-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-sulfonamide
CID 55206379

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]azepane-1-sulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]azepane-1-sulfonamide (CID 55223918) is N-[(4-bromophenyl)methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]azepane-1-sulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]azepane-1-sulfonamide is O=S(=O)(NCc1ccc(Br)cc1)N1CCCCCC1.
What is the InChIKey of N-[(4-bromophenyl)methyl]azepane-1-sulfonamide?
The InChIKey is KZMPZDQLOSENPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c14-13-7-5-12(6-8-13)11-15-19(17,18)16-9-3-1-2-4-10-16/h5-8,15H,1-4,9-11H2.
What are the key properties of N-[(4-bromophenyl)methyl]azepane-1-sulfonamide?
N-[(4-bromophenyl)methyl]azepane-1-sulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]azepane-1-sulfonamide is sourced from PubChem (CID 55223918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).