(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide

C21H27FN2O4S — CID 71456877

IUPAC(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide
SMILESCOc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(C)cc2)cc1F
InChIInChI=1S/C21H27FN2O4S/c1-14(2)11-19(21(23)25)24(13-16-7-10-20(28-4)18(22)12-16)29(26,27)17-8-5-15(3)6-9-17/h5-10,12,14,19H,11,13H2,1-4H3,(H2,23,25)/t19-/m1/s1
InChIKeyXZBJFJGIDGSDKQ-LJQANCHMSA-N
MW422.52 g/mol
LogP3.23
Rot. Bonds9

About (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide

(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide (PubChem CID 71456877) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide
PubChem CID71456877
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide
SMILESCOc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(C)cc2)cc1F
InChIInChI=1S/C21H27FN2O4S/c1-14(2)11-19(21(23)25)24(13-16-7-10-20(28-4)18(22)12-16)29(26,27)17-8-5-15(3)6-9-17/h5-10,12,14,19H,11,13H2,1-4H3,(H2,23,25)/t19-/m1/s1
InChIKeyXZBJFJGIDGSDKQ-LJQANCHMSA-N
XLogP3.23
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide (CID 71456877) is (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide is COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(C)cc2)cc1F.
What is the InChIKey of (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide?
The InChIKey is XZBJFJGIDGSDKQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-14(2)11-19(21(23)25)24(13-16-7-10-20(28-4)18(22)12-16)29(26,27)17-8-5-15(3)6-9-17/h5-10,12,14,19H,11,13H2,1-4H3,(H2,23,25)/t19-/m1/s1.
What are the key properties of (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide?
(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide has a molecular weight of 422.52 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]-4-methylpentanamide is sourced from PubChem (CID 71456877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).