N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide

C17H23F3N2O3S — CID 24946357

IUPACN-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC1)c1ccc(NCC2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C17H23F3N2O3S/c18-17(19,20)15-9-14(21-10-13-5-7-25-8-6-13)3-4-16(15)26(23,24)22-11-12-1-2-12/h3-4,9,12-13,21-22H,1-2,5-8,10-11H2
InChIKeyXJHHIIQDMWDELO-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.23
Rot. Bonds7

About N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide

N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24946357) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24946357
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC NameN-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC1)c1ccc(NCC2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C17H23F3N2O3S/c18-17(19,20)15-9-14(21-10-13-5-7-25-8-6-13)3-4-16(15)26(23,24)22-11-12-1-2-12/h3-4,9,12-13,21-22H,1-2,5-8,10-11H2
InChIKeyXJHHIIQDMWDELO-UHFFFAOYSA-N
XLogP3.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-(morpholin-4-ylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 24946000
N-(cyclopropylmethyl)-4-(3-methoxypropylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 24946179
N-(cyclopropylmethyl)-4-[cyclopropylmethyl(propyl)amino]-2-(trifluoromethyl)benzenesulfonamide
CID 24946180
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
4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 24947241
4-[cyclopropylmethyl(propyl)amino]-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 24947246

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide (CID 24946357) is N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CC1)c1ccc(NCC2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XJHHIIQDMWDELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c18-17(19,20)15-9-14(21-10-13-5-7-25-8-6-13)3-4-16(15)26(23,24)22-11-12-1-2-12/h3-4,9,12-13,21-22H,1-2,5-8,10-11H2.
What are the key properties of N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide?
N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 392.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24946357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).