tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate

C11H17N3O4S — CID 59912049

IUPACtert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate
SMILESCC(C)(C)OC(=O)NNS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)18-10(15)13-14-19(16,17)9-6-4-5-8(12)7-9/h4-7,14H,12H2,1-3H3,(H,13,15)
InChIKeyMQFRIJHFORRWPE-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.99
Rot. Bonds3

About tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate

tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate (PubChem CID 59912049) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate
PubChem CID59912049
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Nametert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate
SMILESCC(C)(C)OC(=O)NNS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)18-10(15)13-14-19(16,17)9-6-4-5-8(12)7-9/h4-7,14H,12H2,1-3H3,(H,13,15)
InChIKeyMQFRIJHFORRWPE-UHFFFAOYSA-N
XLogP0.99
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3,4-dichlorophenyl)sulfonylamino]carbamate
CID 8500952
tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 70153486
tert-butyl N-[(3,5-dichlorophenyl)sulfonylamino]carbamate
CID 8500975
tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124324
tert-butyl N-[(2,3-dichlorophenyl)sulfonylamino]carbamate
CID 8500966
tert-butyl N-[(2-chlorophenyl)sulfonylamino]carbamate
CID 8500976
ethyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]sulfamoyl]benzoate
CID 8500965
tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate
CID 8500958
2-(3-aminophenyl)sulfonyl-N,2-dimethylpropanamide
CID 118665805
3-amino-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 43498666
3-amino-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 16790437
4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid
CID 122126369

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate?
The IUPAC name of tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate (CID 59912049) is tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate is CC(C)(C)OC(=O)NNS(=O)(=O)c1cccc(N)c1.
What is the InChIKey of tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate?
The InChIKey is MQFRIJHFORRWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-11(2,3)18-10(15)13-14-19(16,17)9-6-4-5-8(12)7-9/h4-7,14H,12H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate?
tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate has a molecular weight of 287.34 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate is sourced from PubChem (CID 59912049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).