3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide

C12H19N3O3S2 — CID 81471363

IUPAC3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H19N3O3S2/c1-8(7-19-2)6-15-20(17,18)11-4-3-9(12(14)16)5-10(11)13/h3-5,8,15H,6-7,13H2,1-2H3,(H2,14,16)
InChIKeyYKHRTYZEQCZPPW-UHFFFAOYSA-N
MW317.44 g/mol
LogP0.65
Rot. Bonds7

About 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide

3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide (PubChem CID 81471363) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide
PubChem CID81471363
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H19N3O3S2/c1-8(7-19-2)6-15-20(17,18)11-4-3-9(12(14)16)5-10(11)13/h3-5,8,15H,6-7,13H2,1-2H3,(H2,14,16)
InChIKeyYKHRTYZEQCZPPW-UHFFFAOYSA-N
XLogP0.65
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
CID 63983735
3-amino-4-[[(2R)-2-hydroxypropyl]sulfamoyl]benzamide
CID 107213320
3-amino-4-(4-methylpentan-2-ylsulfamoyl)benzamide
CID 81470893
4-amino-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63982011
3-amino-4-(3-methylbut-2-enylsulfamoyl)benzamide
CID 106180456
4-amino-2-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63980942
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397
4-amino-2-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63981376
4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63959176
2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide
CID 80646449
3-amino-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzamide
CID 81466871
3-amino-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzamide
CID 106347953

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide?
The IUPAC name of 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide (CID 81471363) is 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide.
What is the SMILES notation for 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide?
The canonical SMILES for 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide is CSCC(C)CNS(=O)(=O)c1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide?
The InChIKey is YKHRTYZEQCZPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-8(7-19-2)6-15-20(17,18)11-4-3-9(12(14)16)5-10(11)13/h3-5,8,15H,6-7,13H2,1-2H3,(H2,14,16).
What are the key properties of 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide?
3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide has a molecular weight of 317.44 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide is sourced from PubChem (CID 81471363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).