3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide

C27H27Cl2F3N4O4S — CID 59849958

IUPAC3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCCC1)c1cccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C27H27Cl2F3N4O4S/c28-19-15-24(35-41(38,39)21-8-9-22(23(29)16-21)27(30,31)32)26(34-17-19)40-20-7-4-6-18(14-20)25(37)33-10-5-13-36-11-2-1-3-12-36/h4,6-9,14-17,35H,1-3,5,10-13H2,(H,33,37)
InChIKeyVVEWQPGUXIZPKD-UHFFFAOYSA-N
MW631.50 g/mol
LogP6.61
Rot. Bonds10

About 3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide

3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide (PubChem CID 59849958) has the molecular formula C27H27Cl2F3N4O4S and a molecular weight of 631.50 g/mol. Its IUPAC name is 3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide
PubChem CID59849958
Molecular FormulaC27H27Cl2F3N4O4S
Molecular Weight631.50 g/mol
Exact Mass630.11
IUPAC Name3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCCC1)c1cccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C27H27Cl2F3N4O4S/c28-19-15-24(35-41(38,39)21-8-9-22(23(29)16-21)27(30,31)32)26(34-17-19)40-20-7-4-6-18(14-20)25(37)33-10-5-13-36-11-2-1-3-12-36/h4,6-9,14-17,35H,1-3,5,10-13H2,(H,33,37)
InChIKeyVVEWQPGUXIZPKD-UHFFFAOYSA-N
XLogP6.61
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.50
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]-3-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 57393496
3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849818
3-(3,4-difluorophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide
CID 58945403
4-[[2-(3,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 68529823
3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656521
2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-N-(2-methoxyethyl)benzamide
CID 59850007
3,4-dichloro-N-[5-chloro-2-[3-(methoxymethyl)phenoxy]-3-pyridinyl]benzenesulfonamide
CID 71190450
3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide
CID 58945392
3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 46388753
3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 57448629
3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849957
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide?
The IUPAC name of 3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide (CID 59849958) is 3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCCC1)c1cccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(F)(F)F)c(Cl)c2)c1.
What is the InChIKey of 3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide?
The InChIKey is VVEWQPGUXIZPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F3N4O4S/c28-19-15-24(35-41(38,39)21-8-9-22(23(29)16-21)27(30,31)32)26(34-17-19)40-20-7-4-6-18(14-20)25(37)33-10-5-13-36-11-2-1-3-12-36/h4,6-9,14-17,35H,1-3,5,10-13H2,(H,33,37).
What are the key properties of 3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide?
3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide has a molecular weight of 631.50 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide is sourced from PubChem (CID 59849958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).