5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid

C12H17ClN2O2S — CID 107196717

IUPAC5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
SMILESCSCCC(C)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C12H17ClN2O2S/c1-7(3-4-18-2)15-11-9(12(16)17)5-8(14)6-10(11)13/h5-7,15H,3-4,14H2,1-2H3,(H,16,17)
InChIKeyNWSSYEYVSVHPEC-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.17
Rot. Bonds6

About 5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid

5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid (PubChem CID 107196717) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
PubChem CID107196717
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
SMILESCSCCC(C)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C12H17ClN2O2S/c1-7(3-4-18-2)15-11-9(12(16)17)5-8(14)6-10(11)13/h5-7,15H,3-4,14H2,1-2H3,(H,16,17)
InChIKeyNWSSYEYVSVHPEC-UHFFFAOYSA-N
XLogP3.17
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173
5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide
CID 107196840
methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate
CID 107196839
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid
CID 106028465
5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 107194989
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614
5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
CID 107195686
5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid
CID 107196039
5-amino-3-chloro-2-(1-cyclohexylethylamino)benzoic acid
CID 107195657
5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
CID 107192613
5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 107193997

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid (CID 107196717) is 5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid is CSCCC(C)Nc1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid?
The InChIKey is NWSSYEYVSVHPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-7(3-4-18-2)15-11-9(12(16)17)5-8(14)6-10(11)13/h5-7,15H,3-4,14H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid?
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid has a molecular weight of 288.80 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid is sourced from PubChem (CID 107196717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).