2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid

C16H21NO3S — CID 2341510

IUPAC2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCN(C(=O)CSc1ccccc1C(=O)O)C1CCCCC1
InChIInChI=1S/C16H21NO3S/c1-17(12-7-3-2-4-8-12)15(18)11-21-14-10-6-5-9-13(14)16(19)20/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,19,20)
InChIKeyMQGOIGPVPBTXBZ-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.27
Rot. Bonds5

About 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 2341510) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID2341510
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCN(C(=O)CSc1ccccc1C(=O)O)C1CCCCC1
InChIInChI=1S/C16H21NO3S/c1-17(12-7-3-2-4-8-12)15(18)11-21-14-10-6-5-9-13(14)16(19)20/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,19,20)
InChIKeyMQGOIGPVPBTXBZ-UHFFFAOYSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid (CID 2341510) is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid is CN(C(=O)CSc1ccccc1C(=O)O)C1CCCCC1.
What is the InChIKey of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is MQGOIGPVPBTXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-17(12-7-3-2-4-8-12)15(18)11-21-14-10-6-5-9-13(14)16(19)20/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,19,20).
What are the key properties of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2341510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).