propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate

C11H17N3O4S — CID 114461530

IUPACpropan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate
SMILESCC(C)OC(=O)NS(=O)(=O)N(C)c1ccc(N)cc1
InChIInChI=1S/C11H17N3O4S/c1-8(2)18-11(15)13-19(16,17)14(3)10-6-4-9(12)5-7-10/h4-8H,12H2,1-3H3,(H,13,15)
InChIKeyZHGSCOAETNOAMO-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.08
Rot. Bonds4

About propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate

propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate (PubChem CID 114461530) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate
PubChem CID114461530
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Namepropan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate
SMILESCC(C)OC(=O)NS(=O)(=O)N(C)c1ccc(N)cc1
InChIInChI=1S/C11H17N3O4S/c1-8(2)18-11(15)13-19(16,17)14(3)10-6-4-9(12)5-7-10/h4-8H,12H2,1-3H3,(H,13,15)
InChIKeyZHGSCOAETNOAMO-UHFFFAOYSA-N
XLogP1.08
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Propham
CID 24685
Ethyl N-phenylcarbamate
CID 7591
Sec-butyl carbanilate
CID 259745
Diethyl 1,4-phenylenebiscarbamate
CID 231841
ethyl N-(4-aminophenyl)carbamate
CID 12731941
Methyl p-aminophenylcarbamate
CID 80938
(4-Piperidin-1-yl-phenyl)-carbamic acid propyl ester
CID 651618
Butyl [4-(dimethylamino)phenyl]carbamate
CID 1562744
Propyl phenylcarbamate
CID 21699
tert-Butyl (4-aminophenyl)carbamate
CID 688611
Isobutyl 3-[(anilinocarbonyl)oxy]propylcarbamate
CID 2058637
Methyl [4-(diethylamino)phenyl]carbamate
CID 2933464

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate?
The IUPAC name of propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate (CID 114461530) is propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate.
What is the SMILES notation for propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate?
The canonical SMILES for propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate is CC(C)OC(=O)NS(=O)(=O)N(C)c1ccc(N)cc1.
What is the InChIKey of propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate?
The InChIKey is ZHGSCOAETNOAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-8(2)18-11(15)13-19(16,17)14(3)10-6-4-9(12)5-7-10/h4-8H,12H2,1-3H3,(H,13,15).
What are the key properties of propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate?
propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate has a molecular weight of 287.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate is sourced from PubChem (CID 114461530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).