N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride

C13H18ClN3O3S — CID 119616130

IUPACN-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
SMILESCSc1ccc(C(=O)NC(CN)C2CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O3S.ClH/c1-20-12-5-4-9(6-11(12)16(18)19)13(17)15-10(7-14)8-2-3-8;/h4-6,8,10H,2-3,7,14H2,1H3,(H,15,17);1H
InChIKeyKDNDDJVXFHOMSL-UHFFFAOYSA-N
MW331.83 g/mol
LogP2.21
Rot. Bonds6

About N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride

N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride (PubChem CID 119616130) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
PubChem CID119616130
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC NameN-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
SMILESCSc1ccc(C(=O)NC(CN)C2CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O3S.ClH/c1-20-12-5-4-9(6-11(12)16(18)19)13(17)15-10(7-14)8-2-3-8;/h4-6,8,10H,2-3,7,14H2,1H3,(H,15,17);1H
InChIKeyKDNDDJVXFHOMSL-UHFFFAOYSA-N
XLogP2.21
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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N-(2-amino-1-cyclopropylethyl)-3-fluoro-4-methylbenzamide;hydrochloride
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N-(2-amino-1-cyclopropylethyl)-2-nitrobenzamide
CID 65188581
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
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CID 119613099
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CID 119615656
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119570928
N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide
CID 83202866
N-(2-amino-1-cyclopropylethyl)-4-methylsulfonylbenzamide;hydrochloride
CID 119617428
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 119570929

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride (CID 119616130) is N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride is CSc1ccc(C(=O)NC(CN)C2CC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
The InChIKey is KDNDDJVXFHOMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S.ClH/c1-20-12-5-4-9(6-11(12)16(18)19)13(17)15-10(7-14)8-2-3-8;/h4-6,8,10H,2-3,7,14H2,1H3,(H,15,17);1H.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride has a molecular weight of 331.83 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119616130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).