4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide

C12H19N3O3S — CID 60865393

IUPAC4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide
SMILESNCc1ccccc1CS(=O)(=O)NCCCC(N)=O
InChIInChI=1S/C12H19N3O3S/c13-8-10-4-1-2-5-11(10)9-19(17,18)15-7-3-6-12(14)16/h1-2,4-5,15H,3,6-9,13H2,(H2,14,16)
InChIKeyFKGKBTNLFDDYAA-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.17
Rot. Bonds8

About 4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide

4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide (PubChem CID 60865393) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide.

Molecular Properties

Compound Name4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide
PubChem CID60865393
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide
SMILESNCc1ccccc1CS(=O)(=O)NCCCC(N)=O
InChIInChI=1S/C12H19N3O3S/c13-8-10-4-1-2-5-11(10)9-19(17,18)15-7-3-6-12(14)16/h1-2,4-5,15H,3,6-9,13H2,(H2,14,16)
InChIKeyFKGKBTNLFDDYAA-UHFFFAOYSA-N
XLogP-0.17
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate
CID 83211650
1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 62992288
2-[[2-(aminomethyl)phenyl]methylsulfonylamino]-N-methylethanesulfonamide
CID 106335853
3-[(2-cyanophenyl)methylsulfonylamino]propanamide
CID 43553730
1-[2-(aminomethyl)phenyl]-N-[2-[ethyl(methyl)amino]ethyl]methanesulfonamide
CID 62641813
2-[(2-aminophenyl)methylsulfonylamino]acetamide
CID 62021826
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide
CID 62020736
4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863801
[2-(aminomethyl)phenyl]methylurea
CID 62949906
1-[2-(aminomethyl)phenyl]-N-(3-ethylpentan-3-yl)methanesulfonamide
CID 65038831
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide?
The IUPAC name of 4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide (CID 60865393) is 4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide.
What is the SMILES notation for 4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide?
The canonical SMILES for 4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide is NCc1ccccc1CS(=O)(=O)NCCCC(N)=O.
What is the InChIKey of 4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide?
The InChIKey is FKGKBTNLFDDYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c13-8-10-4-1-2-5-11(10)9-19(17,18)15-7-3-6-12(14)16/h1-2,4-5,15H,3,6-9,13H2,(H2,14,16).
What are the key properties of 4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide?
4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide has a molecular weight of 285.37 g/mol, XLogP of -0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide is sourced from PubChem (CID 60865393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).