methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate

C14H21ClN2O2S — CID 107196839

IUPACmethyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate
SMILESCCSCCC(C)Nc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C14H21ClN2O2S/c1-4-20-6-5-9(2)17-13-11(14(18)19-3)7-10(16)8-12(13)15/h7-9,17H,4-6,16H2,1-3H3
InChIKeyRRLMGCGLFBBFML-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.65
Rot. Bonds7

About methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate

methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate (PubChem CID 107196839) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate
PubChem CID107196839
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Namemethyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate
SMILESCCSCCC(C)Nc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C14H21ClN2O2S/c1-4-20-6-5-9(2)17-13-11(14(18)19-3)7-10(16)8-12(13)15/h7-9,17H,4-6,16H2,1-3H3
InChIKeyRRLMGCGLFBBFML-UHFFFAOYSA-N
XLogP3.65
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide
CID 107196840
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717
methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate
CID 107194963
methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate
CID 106028412
ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790
5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid
CID 114047418
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173
methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate
CID 107194044
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzamide
CID 107194825

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate (CID 107196839) is methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate is CCSCCC(C)Nc1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate?
The InChIKey is RRLMGCGLFBBFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-4-20-6-5-9(2)17-13-11(14(18)19-3)7-10(16)8-12(13)15/h7-9,17H,4-6,16H2,1-3H3.
What are the key properties of methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate?
methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate has a molecular weight of 316.85 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate is sourced from PubChem (CID 107196839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).