4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide

C23H28F3N3O3S — CID 44548694

IUPAC4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H28F3N3O3S/c1-32-21-4-6-22(7-5-21)33(30,31)27-18-14-17(23(24,25)26)15-20(16-18)29-12-8-19(9-13-29)28-10-2-3-11-28/h4-7,14-16,19,27H,2-3,8-13H2,1H3
InChIKeyDITPMEQNBUGJNW-UHFFFAOYSA-N
MW483.56 g/mol
LogP4.58
Rot. Bonds6

About 4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide

4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 44548694) has the molecular formula C23H28F3N3O3S and a molecular weight of 483.56 g/mol. Its IUPAC name is 4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID44548694
Molecular FormulaC23H28F3N3O3S
Molecular Weight483.56 g/mol
Exact Mass483.18
IUPAC Name4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H28F3N3O3S/c1-32-21-4-6-22(7-5-21)33(30,31)27-18-14-17(23(24,25)26)15-20(16-18)29-12-8-19(9-13-29)28-10-2-3-11-28/h4-7,14-16,19,27H,2-3,8-13H2,1H3
InChIKeyDITPMEQNBUGJNW-UHFFFAOYSA-N
XLogP4.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 44548694) is 4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is DITPMEQNBUGJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3S/c1-32-21-4-6-22(7-5-21)33(30,31)27-18-14-17(23(24,25)26)15-20(16-18)29-12-8-19(9-13-29)28-10-2-3-11-28/h4-7,14-16,19,27H,2-3,8-13H2,1H3.
What are the key properties of 4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 483.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 44548694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).