3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide

C10H13N5O3S — CID 118358173

IUPAC3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide
SMILES[N-]=[N+]=NCS(=O)(=O)NC(=O)c1cccc(CCN)c1
InChIInChI=1S/C10H13N5O3S/c11-5-4-8-2-1-3-9(6-8)10(16)14-19(17,18)7-13-15-12/h1-3,6H,4-5,7,11H2,(H,14,16)
InChIKeyOAFZFUMRWIQXGY-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.52
Rot. Bonds6

About 3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide

3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide (PubChem CID 118358173) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide.

Molecular Properties

Compound Name3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide
PubChem CID118358173
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide
SMILES[N-]=[N+]=NCS(=O)(=O)NC(=O)c1cccc(CCN)c1
InChIInChI=1S/C10H13N5O3S/c11-5-4-8-2-1-3-9(6-8)10(16)14-19(17,18)7-13-15-12/h1-3,6H,4-5,7,11H2,(H,14,16)
InChIKeyOAFZFUMRWIQXGY-UHFFFAOYSA-N
XLogP0.52
TPSA138.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 106333123
3-(2-aminoethyl)-N-benzylbenzamide
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CID 79551523
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(2-aminoethyl)benzamide
CID 106274758
methyl 3-(2-aminoethyl)benzoate
CID 10511548
3-(azidomethyl)benzamide
CID 61374948
3-(2-aminoethyl)-N-cyclohexylbenzamide
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3-(2-aminoethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 62594019
3-(2-aminoethyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 62592960
3-(2-aminoethyl)-N-(cyclobutylmethyl)benzamide
CID 62592961
3-(2-aminoethyl)-N-[(1R)-1-phenylethyl]benzamide
CID 107863937
3-(2-aminoethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 107211868

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide?
The IUPAC name of 3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide (CID 118358173) is 3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide.
What is the SMILES notation for 3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide?
The canonical SMILES for 3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide is [N-]=[N+]=NCS(=O)(=O)NC(=O)c1cccc(CCN)c1.
What is the InChIKey of 3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide?
The InChIKey is OAFZFUMRWIQXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3S/c11-5-4-8-2-1-3-9(6-8)10(16)14-19(17,18)7-13-15-12/h1-3,6H,4-5,7,11H2,(H,14,16).
What are the key properties of 3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide?
3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide has a molecular weight of 283.31 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-N-(azidomethylsulfonyl)benzamide is sourced from PubChem (CID 118358173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).