2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide

C18H25F3N2O4S — CID 59230048

IUPAC2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNc2cc(F)c3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C18H25F3N2O4S/c1-17(2,3)28(24,25)23-12-6-4-11(5-7-12)10-22-13-8-14(19)16-15(9-13)26-18(20,21)27-16/h8-9,11-12,22-23H,4-7,10H2,1-3H3
InChIKeyXOBGMNYOTIKVML-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.84
Rot. Bonds5

About 2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide

2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 59230048) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID59230048
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNc2cc(F)c3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C18H25F3N2O4S/c1-17(2,3)28(24,25)23-12-6-4-11(5-7-12)10-22-13-8-14(19)16-15(9-13)26-18(20,21)27-16/h8-9,11-12,22-23H,4-7,10H2,1-3H3
InChIKeyXOBGMNYOTIKVML-UHFFFAOYSA-N
XLogP3.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide (CID 59230048) is 2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide is CC(C)(C)S(=O)(=O)NC1CCC(CNc2cc(F)c3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is XOBGMNYOTIKVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/c1-17(2,3)28(24,25)23-12-6-4-11(5-7-12)10-22-13-8-14(19)16-15(9-13)26-18(20,21)27-16/h8-9,11-12,22-23H,4-7,10H2,1-3H3.
What are the key properties of 2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 422.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 59230048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).