3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide

C10H17N3O4S2 — CID 62020736

IUPAC3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide
SMILESNc1ccccc1CS(=O)(=O)NCCCS(N)(=O)=O
InChIInChI=1S/C10H17N3O4S2/c11-10-5-2-1-4-9(10)8-19(16,17)13-6-3-7-18(12,14)15/h1-2,4-5,13H,3,6-8,11H2,(H2,12,14,15)
InChIKeyBZPYDZJHKVVJFU-UHFFFAOYSA-N
MW307.40 g/mol
LogP-0.63
Rot. Bonds7

About 3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide

3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide (PubChem CID 62020736) has the molecular formula C10H17N3O4S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide
PubChem CID62020736
Molecular FormulaC10H17N3O4S2
Molecular Weight307.40 g/mol
Exact Mass307.07
IUPAC Name3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide
SMILESNc1ccccc1CS(=O)(=O)NCCCS(N)(=O)=O
InChIInChI=1S/C10H17N3O4S2/c11-10-5-2-1-4-9(10)8-19(16,17)13-6-3-7-18(12,14)15/h1-2,4-5,13H,3,6-8,11H2,(H2,12,14,15)
InChIKeyBZPYDZJHKVVJFU-UHFFFAOYSA-N
XLogP-0.63
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminophenyl)-N-ethylmethanesulfonamide
CID 62021443
2-[(2-aminophenyl)methylsulfonylamino]acetamide
CID 62021826
3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea
CID 83107685
1-(2-aminophenyl)-N-(2-cyclohexyloxyethyl)methanesulfonamide
CID 63824243
1-(2-aminophenyl)-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 62020325
4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide
CID 60865393
1-(2-aminophenyl)-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 62022430
1-(2-aminophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]methanesulfonamide
CID 106034147
2-[[2-(aminomethyl)phenyl]methylsulfonylamino]-N-methylethanesulfonamide
CID 106335853
CID 87855006
CID 87855006
3-(sulfamoylamino)propane-1-sulfonamide
CID 112689045
1-(2-aminophenyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]methanesulfonamide
CID 62020518

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide?
The IUPAC name of 3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide (CID 62020736) is 3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide?
The canonical SMILES for 3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide is Nc1ccccc1CS(=O)(=O)NCCCS(N)(=O)=O.
What is the InChIKey of 3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide?
The InChIKey is BZPYDZJHKVVJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S2/c11-10-5-2-1-4-9(10)8-19(16,17)13-6-3-7-18(12,14)15/h1-2,4-5,13H,3,6-8,11H2,(H2,12,14,15).
What are the key properties of 3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide?
3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide has a molecular weight of 307.40 g/mol, XLogP of -0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methylsulfonylamino]propane-1-sulfonamide is sourced from PubChem (CID 62020736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).