2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid

C13H16ClNO2S — CID 142034927

IUPAC2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid
SMILESO=C(O)c1cc(SNC2CCCCC2)ccc1Cl
InChIInChI=1S/C13H16ClNO2S/c14-12-7-6-10(8-11(12)13(16)17)18-15-9-4-2-1-3-5-9/h6-9,15H,1-5H2,(H,16,17)
InChIKeyVDGJUZGVKVFGKO-UHFFFAOYSA-N
MW285.80 g/mol
LogP3.97
Rot. Bonds4

About 2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid

2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid (PubChem CID 142034927) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid
PubChem CID142034927
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid
SMILESO=C(O)c1cc(SNC2CCCCC2)ccc1Cl
InChIInChI=1S/C13H16ClNO2S/c14-12-7-6-10(8-11(12)13(16)17)18-15-9-4-2-1-3-5-9/h6-9,15H,1-5H2,(H,16,17)
InChIKeyVDGJUZGVKVFGKO-UHFFFAOYSA-N
XLogP3.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(cyclohexylamino)benzoic acid
CID 43736277
2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
CID 117221558
2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]benzoic acid
CID 106500687
2-chloro-N-[2-(cycloheptylamino)ethyl]-5-methylsulfanylbenzamide;hydrochloride
CID 119620649
2-chloro-5-(cyclooctanecarbonylamino)benzoic acid
CID 65019289
2-chloro-5-(cycloheptanecarbonylamino)benzoic acid
CID 62587194
2-chloro-5-[[2-(cyclopentylamino)acetyl]amino]benzoic acid
CID 60851750
4,5-dichloro-1-N,2-N-dicyclohexylbenzene-1,2-dicarboxamide
CID 23880547
2-chloro-5-[1-(cyclopentylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 106500745
5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
CID 113371637
2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid
CID 82365787
2-chloro-5-(2-cyclopentylethylsulfamoyl)benzoic acid
CID 60734449

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid?
The IUPAC name of 2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid (CID 142034927) is 2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid is O=C(O)c1cc(SNC2CCCCC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid?
The InChIKey is VDGJUZGVKVFGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c14-12-7-6-10(8-11(12)13(16)17)18-15-9-4-2-1-3-5-9/h6-9,15H,1-5H2,(H,16,17).
What are the key properties of 2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid?
2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid has a molecular weight of 285.80 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid is sourced from PubChem (CID 142034927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).