4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide

C13H17ClF3N2O3S+ — CID 2453546

IUPAC4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC[NH+]1CCOCC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N2O3S/c14-12-2-1-10(9-11(12)13(15,16)17)23(20,21)18-3-4-19-5-7-22-8-6-19/h1-2,9,18H,3-8H2/p+1
InChIKeyMGMVJPOPRLXIHW-UHFFFAOYSA-O
MW373.80 g/mol
LogP0.55
Rot. Bonds5

About 4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2453546) has the molecular formula C13H17ClF3N2O3S+ and a molecular weight of 373.80 g/mol. Its IUPAC name is 4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2453546
Molecular FormulaC13H17ClF3N2O3S+
Molecular Weight373.80 g/mol
Exact Mass373.06
IUPAC Name4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC[NH+]1CCOCC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N2O3S/c14-12-2-1-10(9-11(12)13(15,16)17)23(20,21)18-3-4-19-5-7-22-8-6-19/h1-2,9,18H,3-8H2/p+1
InChIKeyMGMVJPOPRLXIHW-UHFFFAOYSA-O
XLogP0.55
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 50.55
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-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 2453546) is 4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC[NH+]1CCOCC1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MGMVJPOPRLXIHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16ClF3N2O3S/c14-12-2-1-10(9-11(12)13(15,16)17)23(20,21)18-3-4-19-5-7-22-8-6-19/h1-2,9,18H,3-8H2/p+1.
What are the key properties of 4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 373.80 g/mol, XLogP of 0.55, 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-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2453546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).