N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide

C21H21Cl2FN2O5S — CID 54643053

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESO=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2FN2O5S/c22-17-7-1-13(9-18(17)23)11-25-21(28)10-15-4-8-19(20(12-27)31-15)26-32(29,30)16-5-2-14(24)3-6-16/h1-9,15,19-20,26-27H,10-12H2,(H,25,28)/t15-,19-,20-/m1/s1
InChIKeyRHNOKFUEOXXRFB-CDHQVMDDSA-N
MW503.38 g/mol
LogP2.80
Rot. Bonds8

About N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide

N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54643053) has the molecular formula C21H21Cl2FN2O5S and a molecular weight of 503.38 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
PubChem CID54643053
Molecular FormulaC21H21Cl2FN2O5S
Molecular Weight503.38 g/mol
Exact Mass502.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESO=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2FN2O5S/c22-17-7-1-13(9-18(17)23)11-25-21(28)10-15-4-8-19(20(12-27)31-15)26-32(29,30)16-5-2-14(24)3-6-16/h1-9,15,19-20,26-27H,10-12H2,(H,25,28)/t15-,19-,20-/m1/s1
InChIKeyRHNOKFUEOXXRFB-CDHQVMDDSA-N
XLogP2.80
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 52.80
H-Bond Donors ≤ 53
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 N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54643053) is N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide is O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The InChIKey is RHNOKFUEOXXRFB-CDHQVMDDSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O5S/c22-17-7-1-13(9-18(17)23)11-25-21(28)10-15-4-8-19(20(12-27)31-15)26-32(29,30)16-5-2-14(24)3-6-16/h1-9,15,19-20,26-27H,10-12H2,(H,25,28)/t15-,19-,20-/m1/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 503.38 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54643053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).