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

C13H21N3O2S — CID 43604589

IUPACN-[(4-aminophenyl)methyl]azepane-1-sulfonamide
SMILESNc1ccc(CNS(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C13H21N3O2S/c14-13-7-5-12(6-8-13)11-15-19(17,18)16-9-3-1-2-4-10-16/h5-8,15H,1-4,9-11,14H2
InChIKeyGDNSGMIPLLJXPJ-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.48
Rot. Bonds4

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

N-[(4-aminophenyl)methyl]azepane-1-sulfonamide (PubChem CID 43604589) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]azepane-1-sulfonamide
PubChem CID43604589
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-[(4-aminophenyl)methyl]azepane-1-sulfonamide
SMILESNc1ccc(CNS(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C13H21N3O2S/c14-13-7-5-12(6-8-13)11-15-19(17,18)16-9-3-1-2-4-10-16/h5-8,15H,1-4,9-11,14H2
InChIKeyGDNSGMIPLLJXPJ-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N,N-Dimethyl-N'-p-tolylsulphamide
CID 738302
4-[(Azepan-1-yl)methyl]aniline
CID 1084713
methylaminosulfotoluidide (IX)
CID 25044572
Mls002638339
CID 224941
Sulfamide, (4-methylphenyl)-(9CI)
CID 10313432
4-((1-Pyrrolidinylsulfonyl)methyl)benzenamine
CID 11184058
Benzenemethanamine, 4-amino-N-methyl-
CID 123471
[(Dimethylamino)sulfonyl](4-butylphenyl)amine
CID 2162823
4-[(Dibutylamino)methyl]aniline
CID 1891813
N'-(4-ethylphenyl)-N,N-dimethylsulfamide
CID 885193
N-[4-[4-[ethyl(7-fluoroheptyl)amino]butyl]phenyl]methanesulfonamide
CID 10715209
2,3,4,5-Tetrahydro-1H-2-benzazepin-8-amine
CID 44363223

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]azepane-1-sulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]azepane-1-sulfonamide (CID 43604589) is N-[(4-aminophenyl)methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]azepane-1-sulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]azepane-1-sulfonamide is Nc1ccc(CNS(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]azepane-1-sulfonamide?
The InChIKey is GDNSGMIPLLJXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c14-13-7-5-12(6-8-13)11-15-19(17,18)16-9-3-1-2-4-10-16/h5-8,15H,1-4,9-11,14H2.
What are the key properties of N-[(4-aminophenyl)methyl]azepane-1-sulfonamide?
N-[(4-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-[(4-aminophenyl)methyl]azepane-1-sulfonamide is sourced from PubChem (CID 43604589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).