3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide

C12H18N2O3S — CID 113487114

IUPAC3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide
SMILESCOc1ccc(C(=O)NCCCS(C)=O)cc1N
InChIInChI=1S/C12H18N2O3S/c1-17-11-5-4-9(8-10(11)13)12(15)14-6-3-7-18(2)16/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15)
InChIKeyMRBKRRXPDAVSIB-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.78
Rot. Bonds6

About 3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide

3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide (PubChem CID 113487114) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide.

Molecular Properties

Compound Name3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide
PubChem CID113487114
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide
SMILESCOc1ccc(C(=O)NCCCS(C)=O)cc1N
InChIInChI=1S/C12H18N2O3S/c1-17-11-5-4-9(8-10(11)13)12(15)14-6-3-7-18(2)16/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15)
InChIKeyMRBKRRXPDAVSIB-UHFFFAOYSA-N
XLogP0.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide
CID 60864435
3-amino-4-methoxy-N-(2-methoxyethyl)benzamide
CID 16772972
3-amino-4-methoxy-N-(3-propan-2-yloxypropyl)benzamide
CID 82070538
3-amino-N-[3-(diethylamino)-3-oxopropyl]-4-methoxybenzamide
CID 61102199
3-amino-N-(2-cyclopentylethyl)-4-methoxybenzamide
CID 54932498
4-amino-N-(3-aminopropyl)-3-methoxybenzamide
CID 89121865
3-amino-N-(cyclopropylmethyl)-4-methoxybenzamide
CID 16788362
3-amino-4-methoxy-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 115597601
3-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 43310728
3-amino-4-methoxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 43567615
3-amino-N-(2-hydroxy-2-phenylethyl)-4-methoxybenzamide
CID 43498531
3-amino-N-[(2-bromophenyl)methyl]-4-methoxybenzamide
CID 61401758

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide?
The IUPAC name of 3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide (CID 113487114) is 3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide.
What is the SMILES notation for 3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide?
The canonical SMILES for 3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide is COc1ccc(C(=O)NCCCS(C)=O)cc1N.
What is the InChIKey of 3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide?
The InChIKey is MRBKRRXPDAVSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-17-11-5-4-9(8-10(11)13)12(15)14-6-3-7-18(2)16/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide?
3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide has a molecular weight of 270.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide is sourced from PubChem (CID 113487114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).