(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide

C21H26Cl2N2O3S — CID 92684542

IUPAC(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C21H26Cl2N2O3S/c1-14(2)12-19(16-8-6-5-7-9-16)24-21(26)15(3)25(29(4,27)28)20-13-17(22)10-11-18(20)23/h5-11,13-15,19H,12H2,1-4H3,(H,24,26)/t15-,19-/m0/s1
InChIKeyUDYPQDCJDUOQFM-KXBFYZLASA-N
MW457.42 g/mol
LogP5.05
Rot. Bonds8

About (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide

(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide (PubChem CID 92684542) has the molecular formula C21H26Cl2N2O3S and a molecular weight of 457.42 g/mol. Its IUPAC name is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
PubChem CID92684542
Molecular FormulaC21H26Cl2N2O3S
Molecular Weight457.42 g/mol
Exact Mass456.10
IUPAC Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C21H26Cl2N2O3S/c1-14(2)12-19(16-8-6-5-7-9-16)24-21(26)15(3)25(29(4,27)28)20-13-17(22)10-11-18(20)23/h5-11,13-15,19H,12H2,1-4H3,(H,24,26)/t15-,19-/m0/s1
InChIKeyUDYPQDCJDUOQFM-KXBFYZLASA-N
XLogP5.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 40823143
2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 43907550
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132671098
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]propanamide
CID 46772725
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2R)-pentan-2-yl]propanamide
CID 8991613
(2R)-N-benzyl-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 124561170
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 93486515
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 53281217
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044204
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132669624
(2R)-N-[(2-chlorophenyl)methyl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 99130811
N-[(2-chlorophenyl)methyl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 53281295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide (CID 92684542) is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide is CC(C)C[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
The InChIKey is UDYPQDCJDUOQFM-KXBFYZLASA-N. The full InChI is InChI=1S/C21H26Cl2N2O3S/c1-14(2)12-19(16-8-6-5-7-9-16)24-21(26)15(3)25(29(4,27)28)20-13-17(22)10-11-18(20)23/h5-11,13-15,19H,12H2,1-4H3,(H,24,26)/t15-,19-/m0/s1.
What are the key properties of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide has a molecular weight of 457.42 g/mol, XLogP of 5.05, 8 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-[(1S)-3-methyl-1-phenylbutyl]propanamide is sourced from PubChem (CID 92684542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).