3-amino-4-(3-methylsulfinylpropylamino)benzamide

C11H17N3O2S — CID 113487205

IUPAC3-amino-4-(3-methylsulfinylpropylamino)benzamide
SMILESCS(=O)CCCNc1ccc(C(N)=O)cc1N
InChIInChI=1S/C11H17N3O2S/c1-17(16)6-2-5-14-10-4-3-8(11(13)15)7-9(10)12/h3-4,7,14H,2,5-6,12H2,1H3,(H2,13,15)
InChIKeyYCAHXLHGLNDDQY-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.55
Rot. Bonds6

About 3-amino-4-(3-methylsulfinylpropylamino)benzamide

3-amino-4-(3-methylsulfinylpropylamino)benzamide (PubChem CID 113487205) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-amino-4-(3-methylsulfinylpropylamino)benzamide.

Molecular Properties

Compound Name3-amino-4-(3-methylsulfinylpropylamino)benzamide
PubChem CID113487205
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name3-amino-4-(3-methylsulfinylpropylamino)benzamide
SMILESCS(=O)CCCNc1ccc(C(N)=O)cc1N
InChIInChI=1S/C11H17N3O2S/c1-17(16)6-2-5-14-10-4-3-8(11(13)15)7-9(10)12/h3-4,7,14H,2,5-6,12H2,1H3,(H2,13,15)
InChIKeyYCAHXLHGLNDDQY-UHFFFAOYSA-N
XLogP0.55
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
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-4-(ethylamino)benzamide
CID 43448330
3-amino-4-(3-methylbutylamino)benzamide
CID 43448346
tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
CID 131997583
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
3-amino-4-(3-methylbut-2-enylamino)benzamide
CID 106182418
3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331
6-(3-methylsulfinylpropylamino)pyridine-3-carboxamide
CID 115631413
3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide
CID 106309090
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide
CID 156790437
5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
CID 113487222
3-amino-4-[2-[cyclopropyl(methyl)amino]ethylamino]benzamide
CID 62976085

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methylsulfinylpropylamino)benzamide?
The IUPAC name of 3-amino-4-(3-methylsulfinylpropylamino)benzamide (CID 113487205) is 3-amino-4-(3-methylsulfinylpropylamino)benzamide.
What is the SMILES notation for 3-amino-4-(3-methylsulfinylpropylamino)benzamide?
The canonical SMILES for 3-amino-4-(3-methylsulfinylpropylamino)benzamide is CS(=O)CCCNc1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-(3-methylsulfinylpropylamino)benzamide?
The InChIKey is YCAHXLHGLNDDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-17(16)6-2-5-14-10-4-3-8(11(13)15)7-9(10)12/h3-4,7,14H,2,5-6,12H2,1H3,(H2,13,15).
What are the key properties of 3-amino-4-(3-methylsulfinylpropylamino)benzamide?
3-amino-4-(3-methylsulfinylpropylamino)benzamide has a molecular weight of 255.34 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methylsulfinylpropylamino)benzamide is sourced from PubChem (CID 113487205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).