2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide

C12H22Cl3NO3S — CID 66596009

IUPAC2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(C(O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C12H22Cl3NO3S/c1-11(2,3)20(18,19)16-9-6-4-8(5-7-9)10(17)12(13,14)15/h8-10,16-17H,4-7H2,1-3H3
InChIKeyOPMQSRUCXOESPT-UHFFFAOYSA-N
MW366.74 g/mol
LogP2.99
Rot. Bonds3

About 2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide

2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide (PubChem CID 66596009) has the molecular formula C12H22Cl3NO3S and a molecular weight of 366.74 g/mol. Its IUPAC name is 2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide
PubChem CID66596009
Molecular FormulaC12H22Cl3NO3S
Molecular Weight366.74 g/mol
Exact Mass365.04
IUPAC Name2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(C(O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C12H22Cl3NO3S/c1-11(2,3)20(18,19)16-9-6-4-8(5-7-9)10(17)12(13,14)15/h8-10,16-17H,4-7H2,1-3H3
InChIKeyOPMQSRUCXOESPT-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.74
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide (CID 66596009) is 2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide is CC(C)(C)S(=O)(=O)NC1CCC(C(O)C(Cl)(Cl)Cl)CC1.
What is the InChIKey of 2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide?
The InChIKey is OPMQSRUCXOESPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl3NO3S/c1-11(2,3)20(18,19)16-9-6-4-8(5-7-9)10(17)12(13,14)15/h8-10,16-17H,4-7H2,1-3H3.
What are the key properties of 2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide?
2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide has a molecular weight of 366.74 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(2,2,2-trichloro-1-hydroxyethyl)cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 66596009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).