N-[(3-nitrophenyl)methylsulfamoyl]ethanamine

C9H13N3O4S — CID 59372566

IUPACN-[(3-nitrophenyl)methylsulfamoyl]ethanamine
SMILESCCNS(=O)(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c1-2-10-17(15,16)11-7-8-4-3-5-9(6-8)12(13)14/h3-6,10-11H,2,7H2,1H3
InChIKeyXOMNREGLAUVASE-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.54
Rot. Bonds6

About N-[(3-nitrophenyl)methylsulfamoyl]ethanamine

N-[(3-nitrophenyl)methylsulfamoyl]ethanamine (PubChem CID 59372566) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methylsulfamoyl]ethanamine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methylsulfamoyl]ethanamine
PubChem CID59372566
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC NameN-[(3-nitrophenyl)methylsulfamoyl]ethanamine
SMILESCCNS(=O)(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c1-2-10-17(15,16)11-7-8-4-3-5-9(6-8)12(13)14/h3-6,10-11H,2,7H2,1H3
InChIKeyXOMNREGLAUVASE-UHFFFAOYSA-N
XLogP0.54
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methylsulfamoyl]ethanamine?
The IUPAC name of N-[(3-nitrophenyl)methylsulfamoyl]ethanamine (CID 59372566) is N-[(3-nitrophenyl)methylsulfamoyl]ethanamine.
What is the SMILES notation for N-[(3-nitrophenyl)methylsulfamoyl]ethanamine?
The canonical SMILES for N-[(3-nitrophenyl)methylsulfamoyl]ethanamine is CCNS(=O)(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-nitrophenyl)methylsulfamoyl]ethanamine?
The InChIKey is XOMNREGLAUVASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-2-10-17(15,16)11-7-8-4-3-5-9(6-8)12(13)14/h3-6,10-11H,2,7H2,1H3.
What are the key properties of N-[(3-nitrophenyl)methylsulfamoyl]ethanamine?
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine has a molecular weight of 259.29 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methylsulfamoyl]ethanamine is sourced from PubChem (CID 59372566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).