2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide

C19H21ClFN3O4S — CID 100780262

IUPAC2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide
SMILESC=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cn1
InChIInChI=1S/C19H21ClFN3O4S/c1-4-9-28-17-8-6-15(11-22-17)23-18(25)19(2,3)24-29(26,27)12-13-10-14(21)5-7-16(13)20/h4-8,10-11,24H,1,9,12H2,2-3H3,(H,23,25)
InChIKeyVPEYUWUCDASLAQ-UHFFFAOYSA-N
MW441.91 g/mol
LogP3.28
Rot. Bonds9

About 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide

2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide (PubChem CID 100780262) has the molecular formula C19H21ClFN3O4S and a molecular weight of 441.91 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide
PubChem CID100780262
Molecular FormulaC19H21ClFN3O4S
Molecular Weight441.91 g/mol
Exact Mass441.09
IUPAC Name2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide
SMILESC=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cn1
InChIInChI=1S/C19H21ClFN3O4S/c1-4-9-28-17-8-6-15(11-22-17)23-18(25)19(2,3)24-29(26,27)12-13-10-14(21)5-7-16(13)20/h4-8,10-11,24H,1,9,12H2,2-3H3,(H,23,25)
InChIKeyVPEYUWUCDASLAQ-UHFFFAOYSA-N
XLogP3.28
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-3-[(4-chlorobenzyl)sulfinyl]-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1472220
2,3-dichloro-3-[(2-chlorobenzyl)sulfinyl]-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1475345
1-(2-chlorophenyl)-N-(6-methoxypyridin-3-yl)methanesulfonamide
CID 715023
N-(12-chloro-23-methyl-22-oxo-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-4-yl)ethanesulfonamide
CID 118137846
3-(benzylsulfonyl)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1472218
2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylbenzyl)sulfonyl]acrylamide
CID 1475337
N-[6-(2,4-difluorophenoxy)-5-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-3-pyridinyl]ethanesulfonamide
CID 137635588
N-(5-chloro-6-ethoxy-3-pyridinyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 145956958
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(6-methoxy-3-pyridinyl)acetamide
CID 2092308
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(6-methoxy-3-pyridinyl)piperidine-4-carboxamide
CID 16330673
4-chloro-N-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42992378
N-(6-methoxypyridin-3-yl)-2-[2-(4-methylphenyl)ethenesulfonamido]acetamide
CID 16252168

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide (CID 100780262) is 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide is C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cn1.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide?
The InChIKey is VPEYUWUCDASLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O4S/c1-4-9-28-17-8-6-15(11-22-17)23-18(25)19(2,3)24-29(26,27)12-13-10-14(21)5-7-16(13)20/h4-8,10-11,24H,1,9,12H2,2-3H3,(H,23,25).
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide?
2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide has a molecular weight of 441.91 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(6-prop-2-enoxy-3-pyridinyl)propanamide is sourced from PubChem (CID 100780262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).