(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide

C20H24Cl2N2O3S — CID 99130786

IUPAC(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C20H24Cl2N2O3S/c1-12-6-7-13(2)17(10-12)14(3)23-20(25)15(4)24(28(5,26)27)19-11-16(21)8-9-18(19)22/h6-11,14-15H,1-5H3,(H,23,25)/t14-,15+/m1/s1
InChIKeyKMOUEERCDHOKFE-CABCVRRESA-N
MW443.40 g/mol
LogP4.64
Rot. Bonds6

About (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide

(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide (PubChem CID 99130786) has the molecular formula C20H24Cl2N2O3S and a molecular weight of 443.40 g/mol. Its IUPAC name is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
PubChem CID99130786
Molecular FormulaC20H24Cl2N2O3S
Molecular Weight443.40 g/mol
Exact Mass442.09
IUPAC Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C20H24Cl2N2O3S/c1-12-6-7-13(2)17(10-12)14(3)23-20(25)15(4)24(28(5,26)27)19-11-16(21)8-9-18(19)22/h6-11,14-15H,1-5H3,(H,23,25)/t14-,15+/m1/s1
InChIKeyKMOUEERCDHOKFE-CABCVRRESA-N
XLogP4.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 99130784
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 38016500
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125083131
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 132672819
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 124561203
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 40823143
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 125044225
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]propanamide
CID 46772725
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125086719
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133200071
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2R)-pentan-2-yl]propanamide
CID 8991613
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 94026989

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide (CID 99130786) is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide is Cc1ccc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide?
The InChIKey is KMOUEERCDHOKFE-CABCVRRESA-N. The full InChI is InChI=1S/C20H24Cl2N2O3S/c1-12-6-7-13(2)17(10-12)14(3)23-20(25)15(4)24(28(5,26)27)19-11-16(21)8-9-18(19)22/h6-11,14-15H,1-5H3,(H,23,25)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide?
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide has a molecular weight of 443.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 99130786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).