(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C22H30N2O3S — CID 126413893

IUPAC(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1ccc(N([C@H](C)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H30N2O3S/c1-14(2)20-10-8-9-16(4)21(20)23-22(25)18(6)24(28(7,26)27)19-12-11-15(3)17(5)13-19/h8-14,18H,1-7H3,(H,23,25)/t18-/m1/s1
InChIKeyHUWUXMRLPXWCHT-GOSISDBHSA-N
MW402.56 g/mol
LogP4.53
Rot. Bonds6

About (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 126413893) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID126413893
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1ccc(N([C@H](C)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H30N2O3S/c1-14(2)20-10-8-9-16(4)21(20)23-22(25)18(6)24(28(7,26)27)19-12-11-15(3)17(5)13-19/h8-14,18H,1-7H3,(H,23,25)/t18-/m1/s1
InChIKeyHUWUXMRLPXWCHT-GOSISDBHSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 126413955
N-(2,6-dimethylphenyl)-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132654304
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248592
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 132665763
N-(2,6-dimethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 53288098
(2S)-N-(2,6-dimethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132583
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
(2R)-N-tert-butyl-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 40603483
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 132663359
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 28580335
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1294176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 126413893) is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide is Cc1ccc(N([C@H](C)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1C.
What is the InChIKey of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is HUWUXMRLPXWCHT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-14(2)20-10-8-9-16(4)21(20)23-22(25)18(6)24(28(7,26)27)19-12-11-15(3)17(5)13-19/h8-14,18H,1-7H3,(H,23,25)/t18-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 402.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 126413893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).