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

C13H19N3O4S — CID 115729431

IUPAC2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCC(C)S(C)=O
InChIInChI=1S/C13H19N3O4S/c1-9(21(3)20)6-7-15-13(17)11-8-10(16(18)19)4-5-12(11)14-2/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,17)
InChIKeyKQJZNLWNONDTFR-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.52
Rot. Bonds7

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

2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide (PubChem CID 115729431) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide
PubChem CID115729431
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCC(C)S(C)=O
InChIInChI=1S/C13H19N3O4S/c1-9(21(3)20)6-7-15-13(17)11-8-10(16(18)19)4-5-12(11)14-2/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,17)
InChIKeyKQJZNLWNONDTFR-UHFFFAOYSA-N
XLogP1.52
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.52
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

2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 115616666
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
N-(3-cyclopropylpropyl)-2-(methylamino)-5-nitrobenzamide
CID 115635942
N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 103097014
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline
CID 115715717
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide
CID 60661259
N-(3-ethylpentan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 63837382
2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
CID 115636044
2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide
CID 115729440
2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide
CID 24532862

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide?
The IUPAC name of 2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide (CID 115729431) is 2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide.
What is the SMILES notation for 2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide?
The canonical SMILES for 2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCCC(C)S(C)=O.
What is the InChIKey of 2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide?
The InChIKey is KQJZNLWNONDTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9(21(3)20)6-7-15-13(17)11-8-10(16(18)19)4-5-12(11)14-2/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,17).
What are the key properties of 2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide?
2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide has a molecular weight of 313.38 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide is sourced from PubChem (CID 115729431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).