2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate

C11H17N3O4S — CID 83211237

IUPAC2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate
SMILESNCc1cccc(CS(=O)(=O)NCCOC(N)=O)c1
InChIInChI=1S/C11H17N3O4S/c12-7-9-2-1-3-10(6-9)8-19(16,17)14-4-5-18-11(13)15/h1-3,6,14H,4-5,7-8,12H2,(H2,13,15)
InChIKeyGKDJOSAUUCSMGS-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.34
Rot. Bonds7

About 2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate

2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate (PubChem CID 83211237) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate
PubChem CID83211237
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate
SMILESNCc1cccc(CS(=O)(=O)NCCOC(N)=O)c1
InChIInChI=1S/C11H17N3O4S/c12-7-9-2-1-3-10(6-9)8-19(16,17)14-4-5-18-11(13)15/h1-3,6,14H,4-5,7-8,12H2,(H2,13,15)
InChIKeyGKDJOSAUUCSMGS-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

2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate
CID 83211650
3-[[3-(aminomethyl)phenyl]methylsulfonylamino]-2,2-dimethylpropanamide
CID 106275923
1-[3-(aminomethyl)phenyl]-N-methylmethanesulfonamide
CID 47002560
1-[3-(aminomethyl)phenyl]-N-[2-(furan-2-yl)ethyl]methanesulfonamide
CID 61472657
1-[3-(aminomethyl)phenyl]-N-(cyclopentylmethyl)methanesulfonamide
CID 54885869
1-[3-(aminomethyl)phenyl]-N-(2-thiophen-3-ylethyl)methanesulfonamide
CID 106049833
1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide
CID 54885768
2-[(3-aminophenyl)methylsulfonylamino]acetamide
CID 43255729
1-[3-(aminomethyl)phenyl]-N-cyclopropylmethanesulfonamide
CID 60978052
1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide
CID 106423664
1-[3-(aminomethyl)phenyl]-N-(furan-2-ylmethyl)methanesulfonamide
CID 54886109
1-[3-(aminomethyl)phenyl]-N-(2-methyl-2-methylsulfonylpropyl)methanesulfonamide
CID 79562254

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate?
The IUPAC name of 2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate (CID 83211237) is 2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate.
What is the SMILES notation for 2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate?
The canonical SMILES for 2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate is NCc1cccc(CS(=O)(=O)NCCOC(N)=O)c1.
What is the InChIKey of 2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate?
The InChIKey is GKDJOSAUUCSMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c12-7-9-2-1-3-10(6-9)8-19(16,17)14-4-5-18-11(13)15/h1-3,6,14H,4-5,7-8,12H2,(H2,13,15).
What are the key properties of 2-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate?
2-[[3-(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-[[3-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate is sourced from PubChem (CID 83211237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).