5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide

C13H20ClN3OS — CID 107196840

IUPAC5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide
SMILESCCSCCC(C)Nc1c(Cl)cc(N)cc1C(N)=O
InChIInChI=1S/C13H20ClN3OS/c1-3-19-5-4-8(2)17-12-10(13(16)18)6-9(15)7-11(12)14/h6-8,17H,3-5,15H2,1-2H3,(H2,16,18)
InChIKeyCOTRUQSMXAUILP-UHFFFAOYSA-N
MW301.84 g/mol
LogP2.96
Rot. Bonds7

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

5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide (PubChem CID 107196840) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide
PubChem CID107196840
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide
SMILESCCSCCC(C)Nc1c(Cl)cc(N)cc1C(N)=O
InChIInChI=1S/C13H20ClN3OS/c1-3-19-5-4-8(2)17-12-10(13(16)18)6-9(15)7-11(12)14/h6-8,17H,3-5,15H2,1-2H3,(H2,16,18)
InChIKeyCOTRUQSMXAUILP-UHFFFAOYSA-N
XLogP2.96
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.96
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

methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate
CID 107196839
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzamide
CID 107194825
5-amino-3-chloro-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]benzamide
CID 107196988
5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid
CID 114047418
5-amino-3-chloro-2-(ethylamino)benzamide
CID 107192494
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614
5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173
5-amino-3-chloro-2-[1-(4-fluorophenyl)ethylamino]benzamide
CID 107195031
5-amino-3-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide
CID 107195013
ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790
5-amino-3-chloro-2-(2-ethoxypropylamino)benzamide
CID 107196713

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide?
The IUPAC name of 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide (CID 107196840) is 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide.
What is the SMILES notation for 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide?
The canonical SMILES for 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide is CCSCCC(C)Nc1c(Cl)cc(N)cc1C(N)=O.
What is the InChIKey of 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide?
The InChIKey is COTRUQSMXAUILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-3-19-5-4-8(2)17-12-10(13(16)18)6-9(15)7-11(12)14/h6-8,17H,3-5,15H2,1-2H3,(H2,16,18).
What are the key properties of 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide?
5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide has a molecular weight of 301.84 g/mol, XLogP of 2.96, 7 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-ethylsulfanylbutan-2-ylamino)benzamide is sourced from PubChem (CID 107196840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).