3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide

C20H24FN3O4P2S — CID 170102449

IUPAC3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESC=CS(=O)(=O)NC1Cc2cc(C)ccc2N(C(=O)Nc2ccc(OC(F)(P)P)cc2)C1
InChIInChI=1S/C20H24FN3O4P2S/c1-3-31(26,27)23-16-11-14-10-13(2)4-9-18(14)24(12-16)19(25)22-15-5-7-17(8-6-15)28-20(21,29)30/h3-10,16,23H,1,11-12,29-30H2,2H3,(H,22,25)
InChIKeyWYDHGIDSEDLRKK-UHFFFAOYSA-N
MW483.44 g/mol
LogP3.73
Rot. Bonds6

About 3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide

3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 170102449) has the molecular formula C20H24FN3O4P2S and a molecular weight of 483.44 g/mol. Its IUPAC name is 3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound Name3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID170102449
Molecular FormulaC20H24FN3O4P2S
Molecular Weight483.44 g/mol
Exact Mass483.09
IUPAC Name3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESC=CS(=O)(=O)NC1Cc2cc(C)ccc2N(C(=O)Nc2ccc(OC(F)(P)P)cc2)C1
InChIInChI=1S/C20H24FN3O4P2S/c1-3-31(26,27)23-16-11-14-10-13(2)4-9-18(14)24(12-16)19(25)22-15-5-7-17(8-6-15)28-20(21,29)30/h3-10,16,23H,1,11-12,29-30H2,2H3,(H,22,25)
InChIKeyWYDHGIDSEDLRKK-UHFFFAOYSA-N
XLogP3.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 170101789
3-amino-N-[4-(1-fluoro-1-phosphanylethoxy)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 170102348
N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide
CID 170102648
(3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide
CID 170102287
(2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074259
N-(4-methylphenyl)-2-[2-oxo-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]sulfanylacetamide
CID 55671719
N-(3-chloro-4-fluorophenyl)-5-methyl-2,3-dihydroindole-1-carboxamide
CID 162489929
(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394
(2S,6S)-2,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]morpholine-4-carboxamide
CID 51427241
1-(2,5-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 170151207
(2S)-2-ethyl-6-methyl-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 1431999
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652

Frequently Asked Questions

What is the IUPAC name of 3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of 3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide (CID 170102449) is 3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for 3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for 3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide is C=CS(=O)(=O)NC1Cc2cc(C)ccc2N(C(=O)Nc2ccc(OC(F)(P)P)cc2)C1.
What is the InChIKey of 3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is WYDHGIDSEDLRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4P2S/c1-3-31(26,27)23-16-11-14-10-13(2)4-9-18(14)24(12-16)19(25)22-15-5-7-17(8-6-15)28-20(21,29)30/h3-10,16,23H,1,11-12,29-30H2,2H3,(H,22,25).
What are the key properties of 3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 483.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethenylsulfonylamino)-N-[4-[fluoro-bis(phosphanyl)methoxy]phenyl]-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 170102449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).