2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate

C11H17N3O4S — CID 83211650

IUPAC2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate
SMILESNCc1ccccc1CS(=O)(=O)NCCOC(N)=O
InChIInChI=1S/C11H17N3O4S/c12-7-9-3-1-2-4-10(9)8-19(16,17)14-5-6-18-11(13)15/h1-4,14H,5-8,12H2,(H2,13,15)
InChIKeyKHZCOGQCLYSNEY-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.34
Rot. Bonds7

About 2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate

2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate (PubChem CID 83211650) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate
PubChem CID83211650
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate
SMILESNCc1ccccc1CS(=O)(=O)NCCOC(N)=O
InChIInChI=1S/C11H17N3O4S/c12-7-9-3-1-2-4-10(9)8-19(16,17)14-5-6-18-11(13)15/h1-4,14H,5-8,12H2,(H2,13,15)
InChIKeyKHZCOGQCLYSNEY-UHFFFAOYSA-N
XLogP-0.34
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide
CID 60865393
2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate
CID 83211237
2-[[2-(aminomethyl)phenyl]methylsulfonylamino]-N-methylethanesulfonamide
CID 106335853
1-[2-(aminomethyl)phenyl]-N-[2-[ethyl(methyl)amino]ethyl]methanesulfonamide
CID 62641813
1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 62992288
2-[(2-aminophenyl)methylsulfonylamino]acetamide
CID 62021826
2-[2-[[2-(aminomethyl)phenyl]sulfonylamino]ethoxy]acetamide
CID 106235304
1-[2-(aminomethyl)phenyl]-N-(3-ethylpentan-3-yl)methanesulfonamide
CID 65038831
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035
2-[(3-bromophenyl)sulfonylamino]ethyl carbamate
CID 83204442
1-[2-(aminomethyl)phenyl]-N-(1,2,4-triazin-3-yl)methanesulfonamide
CID 114387248
3-[(2-cyanophenyl)methylsulfonylamino]propanamide
CID 43553730

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate?
The IUPAC name of 2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate (CID 83211650) is 2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate.
What is the SMILES notation for 2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate?
The canonical SMILES for 2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate is NCc1ccccc1CS(=O)(=O)NCCOC(N)=O.
What is the InChIKey of 2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate?
The InChIKey is KHZCOGQCLYSNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c12-7-9-3-1-2-4-10(9)8-19(16,17)14-5-6-18-11(13)15/h1-4,14H,5-8,12H2,(H2,13,15).
What are the key properties of 2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate?
2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate has a molecular weight of 287.34 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate is sourced from PubChem (CID 83211650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).