N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C25H26F6N2O4S — CID 87797176

IUPACN-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(OCCCN2CCCC2NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C1CC1
InChIInChI=1S/C25H26F6N2O4S/c26-24(27,28)18-13-19(25(29,30)31)15-21(14-18)38(35,36)32-22-3-1-10-33(22)11-2-12-37-20-8-6-17(7-9-20)23(34)16-4-5-16/h6-9,13-16,22,32H,1-5,10-12H2
InChIKeyYIBBXRUJGYVDSQ-UHFFFAOYSA-N
MW564.55 g/mol
LogP5.49
Rot. Bonds10

About N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 87797176) has the molecular formula C25H26F6N2O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID87797176
Molecular FormulaC25H26F6N2O4S
Molecular Weight564.55 g/mol
Exact Mass564.15
IUPAC NameN-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(OCCCN2CCCC2NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C1CC1
InChIInChI=1S/C25H26F6N2O4S/c26-24(27,28)18-13-19(25(29,30)31)15-21(14-18)38(35,36)32-22-3-1-10-33(22)11-2-12-37-20-8-6-17(7-9-20)23(34)16-4-5-16/h6-9,13-16,22,32H,1-5,10-12H2
InChIKeyYIBBXRUJGYVDSQ-UHFFFAOYSA-N
XLogP5.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 69355524
3-cyano-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69356367
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide
CID 91304085
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
CID 69356260
N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
CID 69356706
5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 69355327
4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69355786
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 10188851
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide
CID 69357390
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
CID 69355941
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone
CID 6736916

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 87797176) is N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=C(c1ccc(OCCCN2CCCC2NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C1CC1.
What is the InChIKey of N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is YIBBXRUJGYVDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N2O4S/c26-24(27,28)18-13-19(25(29,30)31)15-21(14-18)38(35,36)32-22-3-1-10-33(22)11-2-12-37-20-8-6-17(7-9-20)23(34)16-4-5-16/h6-9,13-16,22,32H,1-5,10-12H2.
What are the key properties of N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 564.55 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87797176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).