(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide

C23H32N2O5S — CID 125044173

IUPAC(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide
SMILESCCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)COc2ccccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O5S/c1-6-21(23(26)24-18(4)16-30-22-11-9-8-10-17(22)3)25(31(5,27)28)19-12-14-20(15-13-19)29-7-2/h8-15,18,21H,6-7,16H2,1-5H3,(H,24,26)/t18-,21+/m1/s1
InChIKeyKEQWKTBJWSXDET-NQIIRXRSSA-N
MW448.59 g/mol
LogP3.52
Rot. Bonds11

About (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide (PubChem CID 125044173) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide
PubChem CID125044173
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide
SMILESCCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)COc2ccccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O5S/c1-6-21(23(26)24-18(4)16-30-22-11-9-8-10-17(22)3)25(31(5,27)28)19-12-14-20(15-13-19)29-7-2/h8-15,18,21H,6-7,16H2,1-5H3,(H,24,26)/t18-,21+/m1/s1
InChIKeyKEQWKTBJWSXDET-NQIIRXRSSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 125042287
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 30220436
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132663180
(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 94027434
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125044200
2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 132662747
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 125059427
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28575528
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28567324
(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125071864
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 125044217
2-(2-methylphenoxy)-N-[1-(2-methylphenoxy)propan-2-yl]butanamide
CID 132652224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide?
The IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide (CID 125044173) is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide?
The canonical SMILES for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide is CCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)COc2ccccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide?
The InChIKey is KEQWKTBJWSXDET-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-6-21(23(26)24-18(4)16-30-22-11-9-8-10-17(22)3)25(31(5,27)28)19-12-14-20(15-13-19)29-7-2/h8-15,18,21H,6-7,16H2,1-5H3,(H,24,26)/t18-,21+/m1/s1.
What are the key properties of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide?
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide has a molecular weight of 448.59 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide is sourced from PubChem (CID 125044173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).