5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid

C14H18ClNO2S — CID 114123496

IUPAC5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid
SMILESCSC1CCCC(Nc2ccc(Cl)cc2C(=O)O)C1
InChIInChI=1S/C14H18ClNO2S/c1-19-11-4-2-3-10(8-11)16-13-6-5-9(15)7-12(13)14(17)18/h5-7,10-11,16H,2-4,8H2,1H3,(H,17,18)
InChIKeyKZSXHIJUSSJFAX-UHFFFAOYSA-N
MW299.82 g/mol
LogP4.12
Rot. Bonds4

About 5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid

5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid (PubChem CID 114123496) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid
PubChem CID114123496
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid
SMILESCSC1CCCC(Nc2ccc(Cl)cc2C(=O)O)C1
InChIInChI=1S/C14H18ClNO2S/c1-19-11-4-2-3-10(8-11)16-13-6-5-9(15)7-12(13)14(17)18/h5-7,10-11,16H,2-4,8H2,1H3,(H,17,18)
InChIKeyKZSXHIJUSSJFAX-UHFFFAOYSA-N
XLogP4.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid (CID 114123496) is 5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid is CSC1CCCC(Nc2ccc(Cl)cc2C(=O)O)C1.
What is the InChIKey of 5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid?
The InChIKey is KZSXHIJUSSJFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-19-11-4-2-3-10(8-11)16-13-6-5-9(15)7-12(13)14(17)18/h5-7,10-11,16H,2-4,8H2,1H3,(H,17,18).
What are the key properties of 5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid?
5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid has a molecular weight of 299.82 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 114123496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).