4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide

C15H21ClF3N2O3S+ — CID 7510144

IUPAC4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(CNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)[NH+]1CCOCC1
InChIInChI=1S/C15H20ClF3N2O3S/c1-14(2,21-5-7-24-8-6-21)10-20-25(22,23)13-4-3-11(16)9-12(13)15(17,18)19/h3-4,9,20H,5-8,10H2,1-2H3/p+1
InChIKeyOKRAWDHXGDTTMX-UHFFFAOYSA-O
MW401.86 g/mol
LogP1.33
Rot. Bonds5

About 4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 7510144) has the molecular formula C15H21ClF3N2O3S+ and a molecular weight of 401.86 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID7510144
Molecular FormulaC15H21ClF3N2O3S+
Molecular Weight401.86 g/mol
Exact Mass401.09
IUPAC Name4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(CNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)[NH+]1CCOCC1
InChIInChI=1S/C15H20ClF3N2O3S/c1-14(2,21-5-7-24-8-6-21)10-20-25(22,23)13-4-3-11(16)9-12(13)15(17,18)19/h3-4,9,20H,5-8,10H2,1-2H3/p+1
InChIKeyOKRAWDHXGDTTMX-UHFFFAOYSA-O
XLogP1.33
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide (CID 7510144) is 4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide is CC(C)(CNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)[NH+]1CCOCC1.
What is the InChIKey of 4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OKRAWDHXGDTTMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20ClF3N2O3S/c1-14(2,21-5-7-24-8-6-21)10-20-25(22,23)13-4-3-11(16)9-12(13)15(17,18)19/h3-4,9,20H,5-8,10H2,1-2H3/p+1.
What are the key properties of 4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 401.86 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 7510144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).