(2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide

C25H28N2O3S — CID 93156147

IUPAC(2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H28N2O3S/c1-4-23(27(31(3,29)30)22-13-9-6-10-14-22)25(28)26-24(20-11-7-5-8-12-20)21-17-15-19(2)16-18-21/h5-18,23-24H,4H2,1-3H3,(H,26,28)/t23-,24+/m0/s1
InChIKeyQUBFRFKTGGTZMW-BJKOFHAPSA-N
MW436.58 g/mol
LogP4.45
Rot. Bonds8

About (2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide

(2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide (PubChem CID 93156147) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is (2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide
PubChem CID93156147
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name(2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H28N2O3S/c1-4-23(27(31(3,29)30)22-13-9-6-10-14-22)25(28)26-24(20-11-7-5-8-12-20)21-17-15-19(2)16-18-21/h5-18,23-24H,4H2,1-3H3,(H,26,28)/t23-,24+/m0/s1
InChIKeyQUBFRFKTGGTZMW-BJKOFHAPSA-N
XLogP4.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]butanamide
CID 92673390
(2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide
CID 93165371
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 93486268
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132658818
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 94019484
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 92677182
N-[1-(4-tert-butylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132669090
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 94012383
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]butanamide
CID 46763633
(2R)-2-(N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 93267392
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 46741650
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 92682168

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide (CID 93156147) is (2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide is CC[C@@H](C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide?
The InChIKey is QUBFRFKTGGTZMW-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-4-23(27(31(3,29)30)22-13-9-6-10-14-22)25(28)26-24(20-11-7-5-8-12-20)21-17-15-19(2)16-18-21/h5-18,23-24H,4H2,1-3H3,(H,26,28)/t23-,24+/m0/s1.
What are the key properties of (2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide?
(2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide has a molecular weight of 436.58 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 93156147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).