(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide

C20H24ClFN2O4S — CID 71456876

IUPAC(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide
SMILESCOc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C20H24ClFN2O4S/c1-13(2)10-18(20(23)25)24(12-14-4-9-19(28-3)17(22)11-14)29(26,27)16-7-5-15(21)6-8-16/h4-9,11,13,18H,10,12H2,1-3H3,(H2,23,25)/t18-/m1/s1
InChIKeyRJNOPXPXJZKJSM-GOSISDBHSA-N
MW442.94 g/mol
LogP3.58
Rot. Bonds9

About (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide

(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide (PubChem CID 71456876) has the molecular formula C20H24ClFN2O4S and a molecular weight of 442.94 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide
PubChem CID71456876
Molecular FormulaC20H24ClFN2O4S
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide
SMILESCOc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C20H24ClFN2O4S/c1-13(2)10-18(20(23)25)24(12-14-4-9-19(28-3)17(22)11-14)29(26,27)16-7-5-15(21)6-8-16/h4-9,11,13,18H,10,12H2,1-3H3,(H2,23,25)/t18-/m1/s1
InChIKeyRJNOPXPXJZKJSM-GOSISDBHSA-N
XLogP3.58
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide (CID 71456876) is (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide is COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide?
The InChIKey is RJNOPXPXJZKJSM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24ClFN2O4S/c1-13(2)10-18(20(23)25)24(12-14-4-9-19(28-3)17(22)11-14)29(26,27)16-7-5-15(21)6-8-16/h4-9,11,13,18H,10,12H2,1-3H3,(H2,23,25)/t18-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide?
(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide has a molecular weight of 442.94 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-4-methylpentanamide is sourced from PubChem (CID 71456876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).