(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide

C22H30N2O3S — CID 92674367

IUPAC(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)cc(N([C@H](C)C(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O3S/c1-14-8-9-21(17(4)11-14)18(5)23-22(25)19(6)24(28(7,26)27)20-12-15(2)10-16(3)13-20/h8-13,18-19H,1-7H3,(H,23,25)/t18-,19-/m1/s1
InChIKeyQYJPQLBXIOCQDS-RTBURBONSA-N
MW402.56 g/mol
LogP3.95
Rot. Bonds6

About (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide (PubChem CID 92674367) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
PubChem CID92674367
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)cc(N([C@H](C)C(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O3S/c1-14-8-9-21(17(4)11-14)18(5)23-22(25)19(6)24(28(7,26)27)20-12-15(2)10-16(3)13-20/h8-13,18-19H,1-7H3,(H,23,25)/t18-,19-/m1/s1
InChIKeyQYJPQLBXIOCQDS-RTBURBONSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125042187
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 132672818
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 28636929
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 99131820
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 92675455
(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 125044290
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 43886596
(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131920
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 132672819
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 38016500
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43905617
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 125072391

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide (CID 92674367) is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide is Cc1cc(C)cc(N([C@H](C)C(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The InChIKey is QYJPQLBXIOCQDS-RTBURBONSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-14-8-9-21(17(4)11-14)18(5)23-22(25)19(6)24(28(7,26)27)20-12-15(2)10-16(3)13-20/h8-13,18-19H,1-7H3,(H,23,25)/t18-,19-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide?
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide has a molecular weight of 402.56 g/mol, XLogP of 3.95, 6 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-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 92674367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).