5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide

C12H17N3O5S — CID 62181569

IUPAC5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)NCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H17N3O5S/c1-13-9-4-5-11(15(17)18)10(8-9)12(16)14-6-3-7-21(2,19)20/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyQQDXPIYXCFLGGD-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.80
Rot. Bonds7

About 5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide

5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide (PubChem CID 62181569) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide
PubChem CID62181569
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)NCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H17N3O5S/c1-13-9-4-5-11(15(17)18)10(8-9)12(16)14-6-3-7-21(2,19)20/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyQQDXPIYXCFLGGD-UHFFFAOYSA-N
XLogP0.80
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 62174870
5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 102741327
N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide
CID 62177960
N-(2-cyclopentylethyl)-5-(methylamino)-2-nitrobenzamide
CID 62180578
5-hydrazinyl-2-nitro-N-pentylbenzamide
CID 55052453
5-hydrazinyl-N-(5-methylhexyl)-2-nitrobenzamide
CID 115327339
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 64525572
N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide
CID 114944100
N-(4-fluorophenyl)-5-(methylamino)-2-nitrobenzamide
CID 62167428
N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide
CID 62176241

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide?
The IUPAC name of 5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide (CID 62181569) is 5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide?
The canonical SMILES for 5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide is CNc1ccc([N+](=O)[O-])c(C(=O)NCCCS(C)(=O)=O)c1.
What is the InChIKey of 5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide?
The InChIKey is QQDXPIYXCFLGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-13-9-4-5-11(15(17)18)10(8-9)12(16)14-6-3-7-21(2,19)20/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16).
What are the key properties of 5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide?
5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide has a molecular weight of 315.35 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 62181569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).