(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide

C23H32N2O3S — CID 100576345

IUPAC(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
SMILESCC[C@@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C23H32N2O3S/c1-7-20(22(26)24-23(4,5)16-19-11-9-8-10-12-19)25(29(6,27)28)21-15-17(2)13-14-18(21)3/h8-15,20H,7,16H2,1-6H3,(H,24,26)/t20-/m0/s1
InChIKeyMUOYOANGRJUVDT-FQEVSTJZSA-N
MW416.59 g/mol
LogP3.99
Rot. Bonds8

About (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide

(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide (PubChem CID 100576345) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
PubChem CID100576345
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
SMILESCC[C@@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C23H32N2O3S/c1-7-20(22(26)24-23(4,5)16-19-11-9-8-10-12-19)25(29(6,27)28)21-15-17(2)13-14-18(21)3/h8-15,20H,7,16H2,1-6H3,(H,24,26)/t20-/m0/s1
InChIKeyMUOYOANGRJUVDT-FQEVSTJZSA-N
XLogP3.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 100530842
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 133187707
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 133210658
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132659636
N-(4-chlorophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660106
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220281
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166143
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)butanamide
CID 133252048
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide
CID 132662843
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 133165331
(2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 100517542
N-(2-methyl-1-phenylpropan-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162015

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
The IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide (CID 100576345) is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
The canonical SMILES for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide is CC[C@@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
The InChIKey is MUOYOANGRJUVDT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-7-20(22(26)24-23(4,5)16-19-11-9-8-10-12-19)25(29(6,27)28)21-15-17(2)13-14-18(21)3/h8-15,20H,7,16H2,1-6H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide has a molecular weight of 416.59 g/mol, XLogP of 3.99, 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-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide is sourced from PubChem (CID 100576345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).