(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide

C21H28N2O3S — CID 125042380

IUPAC(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-16-10-14-20(15-11-16)23(27(4,25)26)18(3)21(24)22-17(2)12-13-19-8-6-5-7-9-19/h5-11,14-15,17-18H,12-13H2,1-4H3,(H,22,24)/t17-,18+/m1/s1
InChIKeySONYLSOONKIVEP-MSOLQXFVSA-N
MW388.53 g/mol
LogP3.29
Rot. Bonds8

About (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide

(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide (PubChem CID 125042380) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
PubChem CID125042380
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-16-10-14-20(15-11-16)23(27(4,25)26)18(3)21(24)22-17(2)12-13-19-8-6-5-7-9-19/h5-11,14-15,17-18H,12-13H2,1-4H3,(H,22,24)/t17-,18+/m1/s1
InChIKeySONYLSOONKIVEP-MSOLQXFVSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]propanamide
CID 124549731
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 124550781
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]propanamide
CID 99956482
(2R)-2-(N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 93267392
(2R)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 28634282
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 2962930
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 94019484
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]propanamide
CID 132661818
N-[2-(N-methylanilino)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 132659087
(2S)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 93486888
(2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 93486883
(2S)-N-benzyl-2-(N-methylsulfonylanilino)propanamide
CID 700385

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide (CID 125042380) is (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide is Cc1ccc(N([C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The InChIKey is SONYLSOONKIVEP-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16-10-14-20(15-11-16)23(27(4,25)26)18(3)21(24)22-17(2)12-13-19-8-6-5-7-9-19/h5-11,14-15,17-18H,12-13H2,1-4H3,(H,22,24)/t17-,18+/m1/s1.
What are the key properties of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide?
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide has a molecular weight of 388.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 125042380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).