(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide

C18H30N2O3S — CID 100571012

IUPAC(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)C(C)C)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C18H30N2O3S/c1-8-17(18(21)19-15(6)12(2)3)20(24(7,22)23)16-10-13(4)9-14(5)11-16/h9-12,15,17H,8H2,1-7H3,(H,19,21)/t15-,17+/m0/s1
InChIKeyYCZMPKCBWRNGPH-DOTOQJQBSA-N
MW354.52 g/mol
LogP3.01
Rot. Bonds7

About (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide (PubChem CID 100571012) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide
PubChem CID100571012
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)C(C)C)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C18H30N2O3S/c1-8-17(18(21)19-15(6)12(2)3)20(24(7,22)23)16-10-13(4)9-14(5)11-16/h9-12,15,17H,8H2,1-7H3,(H,19,21)/t15-,17+/m0/s1
InChIKeyYCZMPKCBWRNGPH-DOTOQJQBSA-N
XLogP3.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 125072391
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132658818
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 125076235
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 125077655
N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132673254
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid
CID 124861253
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]butanamide
CID 125051954
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132658860
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100522629
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132668306
N-(3-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660103
methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132665628

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide?
The IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide (CID 100571012) is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide?
The canonical SMILES for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)C(C)C)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide?
The InChIKey is YCZMPKCBWRNGPH-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-8-17(18(21)19-15(6)12(2)3)20(24(7,22)23)16-10-13(4)9-14(5)11-16/h9-12,15,17H,8H2,1-7H3,(H,19,21)/t15-,17+/m0/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide?
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide has a molecular weight of 354.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide is sourced from PubChem (CID 100571012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).