3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide

C12H19N3O2S — CID 113493705

IUPAC3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide
SMILESCC(CCS(C)=O)Nc1c(N)cccc1C(N)=O
InChIInChI=1S/C12H19N3O2S/c1-8(6-7-18(2)17)15-11-9(12(14)16)4-3-5-10(11)13/h3-5,8,15H,6-7,13H2,1-2H3,(H2,14,16)
InChIKeyKQZNYYGATBXMAB-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.94
Rot. Bonds6

About 3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide

3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide (PubChem CID 113493705) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide.

Molecular Properties

Compound Name3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide
PubChem CID113493705
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide
SMILESCC(CCS(C)=O)Nc1c(N)cccc1C(N)=O
InChIInChI=1S/C12H19N3O2S/c1-8(6-7-18(2)17)15-11-9(12(14)16)4-3-5-10(11)13/h3-5,8,15H,6-7,13H2,1-2H3,(H2,14,16)
InChIKeyKQZNYYGATBXMAB-UHFFFAOYSA-N
XLogP0.94
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-(pentan-2-ylamino)benzamide
CID 112577695
methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate
CID 113486703
6-(4-methylsulfinylbutan-2-ylamino)pyridazine-3-carboxamide
CID 113260885
ethyl 3-amino-2-(hexan-2-ylamino)benzoate
CID 112578770
4-(4-methylsulfinylbutan-2-ylamino)benzenecarbothioamide
CID 113493528
3-amino-2-[1-(3-bromophenyl)ethylamino]benzamide
CID 115934504
2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 113493375
2-amino-3-(pentan-2-ylamino)benzamide
CID 115544249
3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 112578046
methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
CID 113488180
3-amino-2-[2-(dimethylamino)anilino]benzamide
CID 106760653
2-amino-5-(5-methylhexan-2-ylamino)benzamide
CID 63925139

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide?
The IUPAC name of 3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide (CID 113493705) is 3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide.
What is the SMILES notation for 3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide?
The canonical SMILES for 3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide is CC(CCS(C)=O)Nc1c(N)cccc1C(N)=O.
What is the InChIKey of 3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide?
The InChIKey is KQZNYYGATBXMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8(6-7-18(2)17)15-11-9(12(14)16)4-3-5-10(11)13/h3-5,8,15H,6-7,13H2,1-2H3,(H2,14,16).
What are the key properties of 3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide?
3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide has a molecular weight of 269.37 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide is sourced from PubChem (CID 113493705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).