(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide

C21H26Cl2N2O3S — CID 100530842

IUPAC(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
SMILESCC[C@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H26Cl2N2O3S/c1-5-19(20(26)24-21(2,3)14-15-9-7-6-8-10-15)25(29(4,27)28)16-11-12-17(22)18(23)13-16/h6-13,19H,5,14H2,1-4H3,(H,24,26)/t19-/m1/s1
InChIKeyLIWAOYVTDNBEJY-LJQANCHMSA-N
MW457.42 g/mol
LogP4.68
Rot. Bonds8

About (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide

(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide (PubChem CID 100530842) has the molecular formula C21H26Cl2N2O3S and a molecular weight of 457.42 g/mol. Its IUPAC name is (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
PubChem CID100530842
Molecular FormulaC21H26Cl2N2O3S
Molecular Weight457.42 g/mol
Exact Mass456.10
IUPAC Name(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
SMILESCC[C@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H26Cl2N2O3S/c1-5-19(20(26)24-21(2,3)14-15-9-7-6-8-10-15)25(29(4,27)28)16-11-12-17(22)18(23)13-16/h6-13,19H,5,14H2,1-4H3,(H,24,26)/t19-/m1/s1
InChIKeyLIWAOYVTDNBEJY-LJQANCHMSA-N
XLogP4.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 133210658
(2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 100517542
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668663
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 100576345
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 133160344
2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 133229484
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide
CID 132671099
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide
CID 133228988
N-(2-methyl-1-phenylpropan-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162015
2-chloro-4-[methyl(methylsulfonyl)amino]-N-(2-methyl-1-phenylpropan-2-yl)benzamide
CID 100767114
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132668652
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 125064613

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
The IUPAC name of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide (CID 100530842) is (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide.
What is the SMILES notation for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
The canonical SMILES for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide is CC[C@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
The InChIKey is LIWAOYVTDNBEJY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3S/c1-5-19(20(26)24-21(2,3)14-15-9-7-6-8-10-15)25(29(4,27)28)16-11-12-17(22)18(23)13-16/h6-13,19H,5,14H2,1-4H3,(H,24,26)/t19-/m1/s1.
What are the key properties of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide has a molecular weight of 457.42 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide is sourced from PubChem (CID 100530842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).