N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide

C27H27ClF3N3O5S — CID 69356706

IUPACN-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESCC(=O)c1ccc(OCCCN2CCCC2NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1
InChIInChI=1S/C27H27ClF3N3O5S/c1-18(35)19-5-7-21(8-6-19)38-15-3-14-34-13-2-4-25(34)33-40(36,37)23-11-9-22(10-12-23)39-26-24(28)16-20(17-32-26)27(29,30)31/h5-12,16-17,25,33H,2-4,13-15H2,1H3
InChIKeyILDOEBBOQRMORT-UHFFFAOYSA-N
MW598.04 g/mol
LogP5.92
Rot. Bonds11

About N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide

N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (PubChem CID 69356706) has the molecular formula C27H27ClF3N3O5S and a molecular weight of 598.04 g/mol. Its IUPAC name is N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
PubChem CID69356706
Molecular FormulaC27H27ClF3N3O5S
Molecular Weight598.04 g/mol
Exact Mass597.13
IUPAC NameN-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESCC(=O)c1ccc(OCCCN2CCCC2NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1
InChIInChI=1S/C27H27ClF3N3O5S/c1-18(35)19-5-7-21(8-6-19)38-15-3-14-34-13-2-4-25(34)33-40(36,37)23-11-9-22(10-12-23)39-26-24(28)16-20(17-32-26)27(29,30)31/h5-12,16-17,25,33H,2-4,13-15H2,1H3
InChIKeyILDOEBBOQRMORT-UHFFFAOYSA-N
XLogP5.92
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.04
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The IUPAC name of N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (CID 69356706) is N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.
What is the SMILES notation for N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The canonical SMILES for N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is CC(=O)c1ccc(OCCCN2CCCC2NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1.
What is the InChIKey of N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The InChIKey is ILDOEBBOQRMORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O5S/c1-18(35)19-5-7-21(8-6-19)38-15-3-14-34-13-2-4-25(34)33-40(36,37)23-11-9-22(10-12-23)39-26-24(28)16-20(17-32-26)27(29,30)31/h5-12,16-17,25,33H,2-4,13-15H2,1H3.
What are the key properties of N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide has a molecular weight of 598.04 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is sourced from PubChem (CID 69356706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).