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

C22H24Cl2N2O5S — CID 54643213

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1
InChIInChI=1S/C22H24Cl2N2O5S/c1-14-2-6-17(7-3-14)32(29,30)26-20-9-5-16(31-21(20)13-27)11-22(28)25-12-15-4-8-18(23)19(24)10-15/h2-10,16,20-21,26-27H,11-13H2,1H3,(H,25,28)/t16-,20+,21-/m1/s1
InChIKeyVYXLFPBJZRLFMI-TYCQWZJGSA-N
MW499.42 g/mol
LogP2.97
Rot. Bonds8

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

N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54643213) has the molecular formula C22H24Cl2N2O5S and a molecular weight of 499.42 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
PubChem CID54643213
Molecular FormulaC22H24Cl2N2O5S
Molecular Weight499.42 g/mol
Exact Mass498.08
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1
InChIInChI=1S/C22H24Cl2N2O5S/c1-14-2-6-17(7-3-14)32(29,30)26-20-9-5-16(31-21(20)13-27)11-22(28)25-12-15-4-8-18(23)19(24)10-15/h2-10,16,20-21,26-27H,11-13H2,1H3,(H,25,28)/t16-,20+,21-/m1/s1
InChIKeyVYXLFPBJZRLFMI-TYCQWZJGSA-N
XLogP2.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.97
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,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54643213) is N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
The InChIKey is VYXLFPBJZRLFMI-TYCQWZJGSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5S/c1-14-2-6-17(7-3-14)32(29,30)26-20-9-5-16(31-21(20)13-27)11-22(28)25-12-15-4-8-18(23)19(24)10-15/h2-10,16,20-21,26-27H,11-13H2,1H3,(H,25,28)/t16-,20+,21-/m1/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 499.42 g/mol, XLogP of 2.97, 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,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54643213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).