N-[(3-aminophenyl)methyl]azepane-1-sulfonamide

C13H21N3O2S — CID 43593573

IUPACN-[(3-aminophenyl)methyl]azepane-1-sulfonamide
SMILESNc1cccc(CNS(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C13H21N3O2S/c14-13-7-5-6-12(10-13)11-15-19(17,18)16-8-3-1-2-4-9-16/h5-7,10,15H,1-4,8-9,11,14H2
InChIKeyYVMFKPHUHVOVMG-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.48
Rot. Bonds4

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

N-[(3-aminophenyl)methyl]azepane-1-sulfonamide (PubChem CID 43593573) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]azepane-1-sulfonamide
PubChem CID43593573
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-[(3-aminophenyl)methyl]azepane-1-sulfonamide
SMILESNc1cccc(CNS(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C13H21N3O2S/c14-13-7-5-6-12(10-13)11-15-19(17,18)16-8-3-1-2-4-9-16/h5-7,10,15H,1-4,8-9,11,14H2
InChIKeyYVMFKPHUHVOVMG-UHFFFAOYSA-N
XLogP1.48
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide
CID 65032852
N-[(4-aminophenyl)methyl]azepane-1-sulfonamide
CID 43604589
N-benzylpiperidine-1-sulfonamide
CID 2989594
N-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-sulfonamide
CID 55206379
N-[(3-chlorophenyl)methyl]pyrrolidine-1-sulfonamide
CID 127505072
3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide
CID 55062659
N-[(3-cyanophenyl)methyl]pyrrolidine-1-sulfonamide
CID 55062176
N-(3-aminophenyl)piperidine-1-sulfonamide
CID 28783328
N-[2-(3-aminophenoxy)ethyl]pyrrolidine-1-sulfonamide
CID 54915246
N-[(4-bromophenyl)methyl]azepane-1-sulfonamide
CID 55223918
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)azepane-1-sulfonamide;hydrochloride
CID 120724137
N-[(5-amino-2-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide
CID 54903496

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]azepane-1-sulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]azepane-1-sulfonamide (CID 43593573) is N-[(3-aminophenyl)methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]azepane-1-sulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]azepane-1-sulfonamide is Nc1cccc(CNS(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]azepane-1-sulfonamide?
The InChIKey is YVMFKPHUHVOVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c14-13-7-5-6-12(10-13)11-15-19(17,18)16-8-3-1-2-4-9-16/h5-7,10,15H,1-4,8-9,11,14H2.
What are the key properties of N-[(3-aminophenyl)methyl]azepane-1-sulfonamide?
N-[(3-aminophenyl)methyl]azepane-1-sulfonamide has a molecular weight of 283.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]azepane-1-sulfonamide is sourced from PubChem (CID 43593573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).