2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol

C19H34Cl2N2O3S — CID 167323294

IUPAC2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol
SMILESCC1CCC(S(=O)(=O)N2CCC(C(N)C3CC(Cl)C(Cl)CC3O)CC2)CC1
InChIInChI=1S/C19H34Cl2N2O3S/c1-12-2-4-14(5-3-12)27(25,26)23-8-6-13(7-9-23)19(22)15-10-16(20)17(21)11-18(15)24/h12-19,24H,2-11,22H2,1H3
InChIKeyLVDMTKYCPWOTNX-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.92
Rot. Bonds4

About 2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol

2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol (PubChem CID 167323294) has the molecular formula C19H34Cl2N2O3S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol.

Molecular Properties

Compound Name2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol
PubChem CID167323294
Molecular FormulaC19H34Cl2N2O3S
Molecular Weight441.47 g/mol
Exact Mass440.17
IUPAC Name2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol
SMILESCC1CCC(S(=O)(=O)N2CCC(C(N)C3CC(Cl)C(Cl)CC3O)CC2)CC1
InChIInChI=1S/C19H34Cl2N2O3S/c1-12-2-4-14(5-3-12)27(25,26)23-8-6-13(7-9-23)19(22)15-10-16(20)17(21)11-18(15)24/h12-19,24H,2-11,22H2,1H3
InChIKeyLVDMTKYCPWOTNX-UHFFFAOYSA-N
XLogP2.92
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol?
The IUPAC name of 2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol (CID 167323294) is 2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol.
What is the SMILES notation for 2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol?
The canonical SMILES for 2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol is CC1CCC(S(=O)(=O)N2CCC(C(N)C3CC(Cl)C(Cl)CC3O)CC2)CC1.
What is the InChIKey of 2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol?
The InChIKey is LVDMTKYCPWOTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34Cl2N2O3S/c1-12-2-4-14(5-3-12)27(25,26)23-8-6-13(7-9-23)19(22)15-10-16(20)17(21)11-18(15)24/h12-19,24H,2-11,22H2,1H3.
What are the key properties of 2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol?
2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol has a molecular weight of 441.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol is sourced from PubChem (CID 167323294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).