2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide

C20H19Cl2F4N3O4S — CID 167080471

IUPAC2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide
SMILESCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1N1CCC[C@H](NC(=O)CNc2cc(Cl)c(Cl)cc2O)C1
InChIInChI=1S/C20H19Cl2F4N3O4S/c1-34(32,33)20-18(26)16(24)15(23)17(25)19(20)29-4-2-3-9(8-29)28-14(31)7-27-12-5-10(21)11(22)6-13(12)30/h5-6,9,27,30H,2-4,7-8H2,1H3,(H,28,31)/t9-/m0/s1
InChIKeyBANOWXDTINTDCM-VIFPVBQESA-N
MW544.35 g/mol
LogP3.86
Rot. Bonds6

About 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide

2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide (PubChem CID 167080471) has the molecular formula C20H19Cl2F4N3O4S and a molecular weight of 544.35 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide
PubChem CID167080471
Molecular FormulaC20H19Cl2F4N3O4S
Molecular Weight544.35 g/mol
Exact Mass543.04
IUPAC Name2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide
SMILESCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1N1CCC[C@H](NC(=O)CNc2cc(Cl)c(Cl)cc2O)C1
InChIInChI=1S/C20H19Cl2F4N3O4S/c1-34(32,33)20-18(26)16(24)15(23)17(25)19(20)29-4-2-3-9(8-29)28-14(31)7-27-12-5-10(21)11(22)6-13(12)30/h5-6,9,27,30H,2-4,7-8H2,1H3,(H,28,31)/t9-/m0/s1
InChIKeyBANOWXDTINTDCM-VIFPVBQESA-N
XLogP3.86
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.35
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide (CID 167080471) is 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide is CS(=O)(=O)c1c(F)c(F)c(F)c(F)c1N1CCC[C@H](NC(=O)CNc2cc(Cl)c(Cl)cc2O)C1.
What is the InChIKey of 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide?
The InChIKey is BANOWXDTINTDCM-VIFPVBQESA-N. The full InChI is InChI=1S/C20H19Cl2F4N3O4S/c1-34(32,33)20-18(26)16(24)15(23)17(25)19(20)29-4-2-3-9(8-29)28-14(31)7-27-12-5-10(21)11(22)6-13(12)30/h5-6,9,27,30H,2-4,7-8H2,1H3,(H,28,31)/t9-/m0/s1.
What are the key properties of 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide?
2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide has a molecular weight of 544.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 167080471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).