[3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate

C16H21ClN2O3S — CID 121317628

IUPAC[3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate
SMILESCC1(C)CCC(OS(C)(=O)=O)CC1Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H21ClN2O3S/c1-16(2)7-6-13(22-23(3,20)21)9-15(16)19-12-5-4-11(10-18)14(17)8-12/h4-5,8,13,15,19H,6-7,9H2,1-3H3
InChIKeyDEBRTNRHLGFHJJ-UHFFFAOYSA-N
MW356.88 g/mol
LogP3.55
Rot. Bonds4

About [3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate

[3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate (PubChem CID 121317628) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is [3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate
PubChem CID121317628
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Name[3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate
SMILESCC1(C)CCC(OS(C)(=O)=O)CC1Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H21ClN2O3S/c1-16(2)7-6-13(22-23(3,20)21)9-15(16)19-12-5-4-11(10-18)14(17)8-12/h4-5,8,13,15,19H,6-7,9H2,1-3H3
InChIKeyDEBRTNRHLGFHJJ-UHFFFAOYSA-N
XLogP3.55
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate?
The IUPAC name of [3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate (CID 121317628) is [3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate.
What is the SMILES notation for [3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate?
The canonical SMILES for [3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate is CC1(C)CCC(OS(C)(=O)=O)CC1Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate?
The InChIKey is DEBRTNRHLGFHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-16(2)7-6-13(22-23(3,20)21)9-15(16)19-12-5-4-11(10-18)14(17)8-12/h4-5,8,13,15,19H,6-7,9H2,1-3H3.
What are the key properties of [3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate?
[3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate has a molecular weight of 356.88 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate is sourced from PubChem (CID 121317628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).