2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide

C11H15N3O5S — CID 64643080

IUPAC2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H15N3O5S/c1-7(6-20(2,18)19)13-11(15)9-5-8(14(16)17)3-4-10(9)12/h3-5,7H,6,12H2,1-2H3,(H,13,15)
InChIKeyPZIOUIJFDBATIF-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.34
Rot. Bonds5

About 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide

2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide (PubChem CID 64643080) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
PubChem CID64643080
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H15N3O5S/c1-7(6-20(2,18)19)13-11(15)9-5-8(14(16)17)3-4-10(9)12/h3-5,7H,6,12H2,1-2H3,(H,13,15)
InChIKeyPZIOUIJFDBATIF-UHFFFAOYSA-N
XLogP0.34
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
CID 107200617
2-amino-N-[1-(methylamino)-1-oxopropan-2-yl]-5-nitrobenzamide
CID 62059014
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide
CID 64644430
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
CID 120509207
2-amino-N-[2-(methanesulfonamido)ethyl]-5-nitrobenzamide
CID 62155328
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
3-amino-2-methyl-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 64629768
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide
CID 129358451
3-amino-2,5-difluoro-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 107121140

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide (CID 64643080) is 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide is CC(CS(C)(=O)=O)NC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide?
The InChIKey is PZIOUIJFDBATIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-7(6-20(2,18)19)13-11(15)9-5-8(14(16)17)3-4-10(9)12/h3-5,7H,6,12H2,1-2H3,(H,13,15).
What are the key properties of 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide?
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide has a molecular weight of 301.32 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 64643080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).