N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide

C17H24F2N3O4PS — CID 170102648

IUPACN-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@@H]1CCCN(C(=O)CNc2ccc(OC(F)(F)PC)cc2)C1
InChIInChI=1S/C17H24F2N3O4PS/c1-3-28(24,25)21-14-5-4-10-22(12-14)16(23)11-20-13-6-8-15(9-7-13)26-17(18,19)27-2/h3,6-9,14,20-21,27H,1,4-5,10-12H2,2H3/t14-/m1/s1
InChIKeyJACCTJGGCZDQIX-CQSZACIVSA-N
MW435.43 g/mol
LogP2.39
Rot. Bonds9

About N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide

N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide (PubChem CID 170102648) has the molecular formula C17H24F2N3O4PS and a molecular weight of 435.43 g/mol. Its IUPAC name is N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide
PubChem CID170102648
Molecular FormulaC17H24F2N3O4PS
Molecular Weight435.43 g/mol
Exact Mass435.12
IUPAC NameN-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@@H]1CCCN(C(=O)CNc2ccc(OC(F)(F)PC)cc2)C1
InChIInChI=1S/C17H24F2N3O4PS/c1-3-28(24,25)21-14-5-4-10-22(12-14)16(23)11-20-13-6-8-15(9-7-13)26-17(18,19)27-2/h3,6-9,14,20-21,27H,1,4-5,10-12H2,2H3/t14-/m1/s1
InChIKeyJACCTJGGCZDQIX-CQSZACIVSA-N
XLogP2.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide
CID 170102287
2-[3-(methanesulfonamido)piperidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide
CID 55967104
N-[1-[2-[4-(3,3,3-trifluoropropyl)anilino]acetyl]piperidin-3-yl]acetamide
CID 154742860
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]pent-4-en-1-one
CID 45245914
N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-3-yl]ethanesulfonamide
CID 47082365
4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]benzamide
CID 47123026
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124575485
1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119595712
2-[4-(difluoromethoxy)anilino]-1-piperidin-1-ylethanone
CID 43217862
1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
1-morpholin-4-yl-2-(4-prop-2-enoxyanilino)ethanone
CID 54821508

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide?
The IUPAC name of N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide (CID 170102648) is N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide?
The canonical SMILES for N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide is C=CS(=O)(=O)N[C@@H]1CCCN(C(=O)CNc2ccc(OC(F)(F)PC)cc2)C1.
What is the InChIKey of N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide?
The InChIKey is JACCTJGGCZDQIX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24F2N3O4PS/c1-3-28(24,25)21-14-5-4-10-22(12-14)16(23)11-20-13-6-8-15(9-7-13)26-17(18,19)27-2/h3,6-9,14,20-21,27H,1,4-5,10-12H2,2H3/t14-/m1/s1.
What are the key properties of N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide?
N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide has a molecular weight of 435.43 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-[4-[difluoro(methylphosphanyl)methoxy]anilino]acetyl]piperidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 170102648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).