2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide

C11H14ClN3O5S — CID 107200617

IUPAC2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C11H14ClN3O5S/c1-6(5-21(2,19)20)14-11(16)8-3-7(15(17)18)4-9(12)10(8)13/h3-4,6H,5,13H2,1-2H3,(H,14,16)
InChIKeyCYNYWOPTPFGMSG-UHFFFAOYSA-N
MW335.77 g/mol
LogP0.99
Rot. Bonds5

About 2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide

2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide (PubChem CID 107200617) has the molecular formula C11H14ClN3O5S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
PubChem CID107200617
Molecular FormulaC11H14ClN3O5S
Molecular Weight335.77 g/mol
Exact Mass335.03
IUPAC Name2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C11H14ClN3O5S/c1-6(5-21(2,19)20)14-11(16)8-3-7(15(17)18)4-9(12)10(8)13/h3-4,6H,5,13H2,1-2H3,(H,14,16)
InChIKeyCYNYWOPTPFGMSG-UHFFFAOYSA-N
XLogP0.99
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 50.99
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-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
CID 64643080
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
CID 107200144
2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
CID 107200277
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 107200057
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491
2-amino-3-chloro-N-(4-chlorophenyl)-5-nitrobenzamide
CID 107199933
4-amino-2-chloro-N-(1-methylsulfonylpropan-2-yl)benzamide;hydrochloride
CID 119786700
2-amino-5-chloro-N-(1-methylsulfonylpropan-2-yl)pyridine-4-carboxamide
CID 114923822
4-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 64642824
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide (CID 107200617) is 2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide is CC(CS(C)(=O)=O)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N.
What is the InChIKey of 2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide?
The InChIKey is CYNYWOPTPFGMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O5S/c1-6(5-21(2,19)20)14-11(16)8-3-7(15(17)18)4-9(12)10(8)13/h3-4,6H,5,13H2,1-2H3,(H,14,16).
What are the key properties of 2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide?
2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide has a molecular weight of 335.77 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 107200617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).