(2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide

C23H32N2O4S — CID 125048969

IUPAC(2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](NC(=O)[C@H](CC)N(c1ccc(C)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C23H32N2O4S/c1-7-20(18-11-14-22(29-5)17(4)15-18)24-23(26)21(8-2)25(30(6,27)28)19-12-9-16(3)10-13-19/h9-15,20-21H,7-8H2,1-6H3,(H,24,26)/t20-,21+/m1/s1
InChIKeyFJIDQTYQUQFTTQ-RTWAWAEBSA-N
MW432.59 g/mol
LogP4.12
Rot. Bonds9

About (2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide

(2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125048969) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
PubChem CID125048969
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name(2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](NC(=O)[C@H](CC)N(c1ccc(C)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C23H32N2O4S/c1-7-20(18-11-14-22(29-5)17(4)15-18)24-23(26)21(8-2)25(30(6,27)28)19-12-9-16(3)10-13-19/h9-15,20-21H,7-8H2,1-6H3,(H,24,26)/t20-,21+/m1/s1
InChIKeyFJIDQTYQUQFTTQ-RTWAWAEBSA-N
XLogP4.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125048937
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133163771
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125057730
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057710
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125054709
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 100699476
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125059450
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 92677182
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125057264
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132665204
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125057326
N-[1-(3,4-dimethylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132665796

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide (CID 125048969) is (2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide is CC[C@@H](NC(=O)[C@H](CC)N(c1ccc(C)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1.
What is the InChIKey of (2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is FJIDQTYQUQFTTQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-7-20(18-11-14-22(29-5)17(4)15-18)24-23(26)21(8-2)25(30(6,27)28)19-12-9-16(3)10-13-19/h9-15,20-21H,7-8H2,1-6H3,(H,24,26)/t20-,21+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
(2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 432.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125048969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).