methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate

C11H17N3O4S — CID 114461600

IUPACmethyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(C)C(C)c1cccc(N)c1
InChIInChI=1S/C11H17N3O4S/c1-8(9-5-4-6-10(12)7-9)14(2)19(16,17)13-11(15)18-3/h4-8H,12H2,1-3H3,(H,13,15)
InChIKeyCJBRIJPKDYXINX-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.86
Rot. Bonds4

About methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate

methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate (PubChem CID 114461600) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate
PubChem CID114461600
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Namemethyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(C)C(C)c1cccc(N)c1
InChIInChI=1S/C11H17N3O4S/c1-8(9-5-4-6-10(12)7-9)14(2)19(16,17)13-11(15)18-3/h4-8H,12H2,1-3H3,(H,13,15)
InChIKeyCJBRIJPKDYXINX-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(3-aminophenyl)ethyl]-N-methylcarbamate
CID 43551139
N-[1-(3-aminophenyl)ethyl]-N,3-dimethylbutane-1-sulfonamide
CID 63857119
N-[1-(3-aminophenyl)ethyl]-2-methoxy-N-methylacetamide
CID 61278164
methyl N-[(3-aminophenyl)methyl-ethylsulfamoyl]carbamate
CID 114461560
N-[1-(3-aminophenyl)ethyl]-2-ethoxy-N-methylacetamide
CID 43549185
N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide
CID 43550366
N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide
CID 78984491
1-amino-3-[1-(dimethylsulfamoylamino)ethyl]benzene
CID 43297979
methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
CID 61359928
2-(3-aminophenyl)-N-methoxy-N-methylpropanamide
CID 106590965
propan-2-yl N-[1-(3-aminophenyl)ethylsulfamoyl]carbamate
CID 114461545
1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea
CID 43551136

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate?
The IUPAC name of methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate (CID 114461600) is methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate.
What is the SMILES notation for methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate?
The canonical SMILES for methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate is COC(=O)NS(=O)(=O)N(C)C(C)c1cccc(N)c1.
What is the InChIKey of methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate?
The InChIKey is CJBRIJPKDYXINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-8(9-5-4-6-10(12)7-9)14(2)19(16,17)13-11(15)18-3/h4-8H,12H2,1-3H3,(H,13,15).
What are the key properties of methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate?
methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate has a molecular weight of 287.34 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate is sourced from PubChem (CID 114461600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).