[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate

C15H11Cl2F3N2O4S — CID 67658414

IUPAC[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate
SMILESCCC(=O)ONS(=O)(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C15H11Cl2F3N2O4S/c1-2-13(23)26-22-27(24,25)12-5-8(3-4-10(12)16)14-11(17)6-9(7-21-14)15(18,19)20/h3-7,22H,2H2,1H3
InChIKeyNCVZZTUQZSQNAB-UHFFFAOYSA-N
MW443.23 g/mol
LogP4.22
Rot. Bonds5

About [[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate

[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate (PubChem CID 67658414) has the molecular formula C15H11Cl2F3N2O4S and a molecular weight of 443.23 g/mol. Its IUPAC name is [[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate.

Molecular Properties

Compound Name[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate
PubChem CID67658414
Molecular FormulaC15H11Cl2F3N2O4S
Molecular Weight443.23 g/mol
Exact Mass441.98
IUPAC Name[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate
SMILESCCC(=O)ONS(=O)(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C15H11Cl2F3N2O4S/c1-2-13(23)26-22-27(24,25)12-5-8(3-4-10(12)16)14-11(17)6-9(7-21-14)15(18,19)20/h3-7,22H,2H2,1H3
InChIKeyNCVZZTUQZSQNAB-UHFFFAOYSA-N
XLogP4.22
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethoxy-2-oxoacetamide
CID 152542515
2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl chloride
CID 19068751
2-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68945828
4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid
CID 67658219
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 3861490
N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide
CID 150719647
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate
CID 22070374
methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate
CID 11488354
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830036
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl carbamate
CID 83204495
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
CID 1486610

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate?
The IUPAC name of [[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate (CID 67658414) is [[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate.
What is the SMILES notation for [[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate?
The canonical SMILES for [[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate is CCC(=O)ONS(=O)(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of [[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate?
The InChIKey is NCVZZTUQZSQNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2O4S/c1-2-13(23)26-22-27(24,25)12-5-8(3-4-10(12)16)14-11(17)6-9(7-21-14)15(18,19)20/h3-7,22H,2H2,1H3.
What are the key properties of [[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate?
[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate has a molecular weight of 443.23 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate is sourced from PubChem (CID 67658414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).