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

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

N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54643731) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

Compound Name	N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
PubChem CID	54643731
Molecular Formula	C22H25ClN2O6S
Molecular Weight	480.97 g/mol
Exact Mass	480.11
IUPAC Name	N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILES	COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H]2CO)c1
InChI	InChI=1S/C22H25ClN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-11,18,20-21,25-26H,12-14H2,1H3,(H,24,27)/t18-,20+,21-/m1/s1
InChIKey	MRSFTJQSJHGDQX-HLAWJBBLSA-N
XLogP	2.02
TPSA	113.96 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54643731) is N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H]2CO)c1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?

The InChIKey is MRSFTJQSJHGDQX-HLAWJBBLSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-11,18,20-21,25-26H,12-14H2,1H3,(H,24,27)/t18-,20+,21-/m1/s1.

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?

N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 480.97 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54643731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).