1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide

C19H19ClFN3O4S — CID 100780901

IUPAC1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cn1
InChIInChI=1S/C19H19ClFN3O4S/c1-2-9-28-17-6-5-15(11-22-17)23-18(25)19(7-8-19)24-29(26,27)12-13-3-4-14(20)10-16(13)21/h2-6,10-11,24H,1,7-9,12H2,(H,23,25)
InChIKeyCOHQTTNIFPLYTD-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.03
Rot. Bonds9

About 1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide

1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 100780901) has the molecular formula C19H19ClFN3O4S and a molecular weight of 439.90 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide
PubChem CID100780901
Molecular FormulaC19H19ClFN3O4S
Molecular Weight439.90 g/mol
Exact Mass439.08
IUPAC Name1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cn1
InChIInChI=1S/C19H19ClFN3O4S/c1-2-9-28-17-6-5-15(11-22-17)23-18(25)19(7-8-19)24-29(26,27)12-13-3-4-14(20)10-16(13)21/h2-6,10-11,24H,1,7-9,12H2,(H,23,25)
InChIKeyCOHQTTNIFPLYTD-UHFFFAOYSA-N
XLogP3.03
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide (CID 100780901) is 1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide is C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cn1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is COHQTTNIFPLYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4S/c1-2-9-28-17-6-5-15(11-22-17)23-18(25)19(7-8-19)24-29(26,27)12-13-3-4-14(20)10-16(13)21/h2-6,10-11,24H,1,7-9,12H2,(H,23,25).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide?
1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(6-prop-2-enoxy-3-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 100780901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).