N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide

C14H21ClN2O2S — CID 65032852

IUPACN-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCc1cccc(CCl)c1)N1CCCCCC1
InChIInChI=1S/C14H21ClN2O2S/c15-11-13-6-5-7-14(10-13)12-16-20(18,19)17-8-3-1-2-4-9-17/h5-7,10,16H,1-4,8-9,11-12H2
InChIKeyLXEBFMVSGUYRHK-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.64
Rot. Bonds5

About N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide

N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide (PubChem CID 65032852) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide
PubChem CID65032852
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCc1cccc(CCl)c1)N1CCCCCC1
InChIInChI=1S/C14H21ClN2O2S/c15-11-13-6-5-7-14(10-13)12-16-20(18,19)17-8-3-1-2-4-9-17/h5-7,10,16H,1-4,8-9,11-12H2
InChIKeyLXEBFMVSGUYRHK-UHFFFAOYSA-N
XLogP2.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.64
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

N-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-sulfonamide
CID 55206379
N-[(3-chlorophenyl)methyl]pyrrolidine-1-sulfonamide
CID 127505072
N-[(3-aminophenyl)methyl]azepane-1-sulfonamide
CID 43593573
N-benzylpiperidine-1-sulfonamide
CID 2989594
N-[(3-cyanophenyl)methyl]pyrrolidine-1-sulfonamide
CID 55062176
3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide
CID 55062659
N-[(4-bromophenyl)methyl]azepane-1-sulfonamide
CID 55223918
N-[(4-aminophenyl)methyl]azepane-1-sulfonamide
CID 43604589
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)azepane-1-sulfonamide;hydrochloride
CID 120724137
N-[3-(methylaminomethyl)phenyl]piperidine-1-sulfonamide
CID 43606208
N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 80690880
N-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-sulfonamide
CID 127505076

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide (CID 65032852) is N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide is O=S(=O)(NCc1cccc(CCl)c1)N1CCCCCC1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide?
The InChIKey is LXEBFMVSGUYRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c15-11-13-6-5-7-14(10-13)12-16-20(18,19)17-8-3-1-2-4-9-17/h5-7,10,16H,1-4,8-9,11-12H2.
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide?
N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide has a molecular weight of 316.85 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide is sourced from PubChem (CID 65032852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).