4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide

C20H29F3N2O3S — CID 24947246

IUPAC4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(CC1CC1)c1ccc(S(=O)(=O)NCC2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H29F3N2O3S/c1-2-9-25(14-16-3-4-16)17-5-6-19(18(12-17)20(21,22)23)29(26,27)24-13-15-7-10-28-11-8-15/h5-6,12,15-16,24H,2-4,7-11,13-14H2,1H3
InChIKeyKGLLFFYVUDKJPE-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.04
Rot. Bonds9

About 4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide

4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24947246) has the molecular formula C20H29F3N2O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24947246
Molecular FormulaC20H29F3N2O3S
Molecular Weight434.52 g/mol
Exact Mass434.19
IUPAC Name4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(CC1CC1)c1ccc(S(=O)(=O)NCC2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H29F3N2O3S/c1-2-9-25(14-16-3-4-16)17-5-6-19(18(12-17)20(21,22)23)29(26,27)24-13-15-7-10-28-11-8-15/h5-6,12,15-16,24H,2-4,7-11,13-14H2,1H3
InChIKeyKGLLFFYVUDKJPE-UHFFFAOYSA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclohexylamino)-N-(2-cyclopropylpropan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 24945994
N-(cyclopropylmethyl)-4-(3-methoxypropylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 24946179
N-(cyclopropylmethyl)-4-[cyclopropylmethyl(propyl)amino]-2-(trifluoromethyl)benzenesulfonamide
CID 24946180
N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 24946357
4-(cyclohexylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 24946358
N-(cyclopropylmethyl)-4-[(4-methylcyclohexyl)amino]-2-(trifluoromethyl)benzenesulfonamide
CID 24946359
4-(cyclooctylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 24946362
4-(cycloheptylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 24946536
4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide
CID 24946537
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 24946542
N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide
CID 24947613
4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 24947618

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide (CID 24947246) is 4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide is CCCN(CC1CC1)c1ccc(S(=O)(=O)NCC2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KGLLFFYVUDKJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O3S/c1-2-9-25(14-16-3-4-16)17-5-6-19(18(12-17)20(21,22)23)29(26,27)24-13-15-7-10-28-11-8-15/h5-6,12,15-16,24H,2-4,7-11,13-14H2,1H3.
What are the key properties of 4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24947246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).