(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide

C23H31ClN2O4S — CID 100763029

IUPAC(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide
SMILESCCc1ccc(CC)c(CNC(=O)[C@@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C23H31ClN2O4S/c1-6-16-9-10-17(7-2)18(13-16)15-25-23(27)21(8-3)26(31(5,28)29)19-11-12-22(30-4)20(24)14-19/h9-14,21H,6-8,15H2,1-5H3,(H,25,27)/t21-/m1/s1
InChIKeyDGKLQCYGGUBFCO-OAQYLSRUSA-N
MW467.03 g/mol
LogP4.33
Rot. Bonds10

About (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide

(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide (PubChem CID 100763029) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide
PubChem CID100763029
Molecular FormulaC23H31ClN2O4S
Molecular Weight467.03 g/mol
Exact Mass466.17
IUPAC Name(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide
SMILESCCc1ccc(CC)c(CNC(=O)[C@@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C23H31ClN2O4S/c1-6-16-9-10-17(7-2)18(13-16)15-25-23(27)21(8-3)26(31(5,28)29)19-11-12-22(30-4)20(24)14-19/h9-14,21H,6-8,15H2,1-5H3,(H,25,27)/t21-/m1/s1
InChIKeyDGKLQCYGGUBFCO-OAQYLSRUSA-N
XLogP4.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.03
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,5-diethylphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133200028
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133187340
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 125057989
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 94027037
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 28637029
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)butanamide
CID 132667575
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(3-chloro-4-methylphenoxy)ethyl]butanamide
CID 133245007
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
CID 132667578
N-[(2,5-diethylphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 133202204
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132673402
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 132672686

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide (CID 100763029) is (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide is CCc1ccc(CC)c(CNC(=O)[C@@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide?
The InChIKey is DGKLQCYGGUBFCO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31ClN2O4S/c1-6-16-9-10-17(7-2)18(13-16)15-25-23(27)21(8-3)26(31(5,28)29)19-11-12-22(30-4)20(24)14-19/h9-14,21H,6-8,15H2,1-5H3,(H,25,27)/t21-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide?
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide has a molecular weight of 467.03 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide is sourced from PubChem (CID 100763029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).