N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

C22H30N2O4S — CID 99132883

IUPACN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)N[C@@H](C)c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-16-12-13-17(2)19(15-16)18(3)23-22(25)11-8-14-24(29(5,26)27)20-9-6-7-10-21(20)28-4/h6-7,9-10,12-13,15,18H,8,11,14H2,1-5H3,(H,23,25)/t18-/m0/s1
InChIKeyRHXMXSVQFLDXDA-SFHVURJKSA-N
MW418.56 g/mol
LogP3.74
Rot. Bonds9

About N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 99132883) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID99132883
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)N[C@@H](C)c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-16-12-13-17(2)19(15-16)18(3)23-22(25)11-8-14-24(29(5,26)27)20-9-6-7-10-21(20)28-4/h6-7,9-10,12-13,15,18H,8,11,14H2,1-5H3,(H,23,25)/t18-/m0/s1
InChIKeyRHXMXSVQFLDXDA-SFHVURJKSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 133186537
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132553
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133187595
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133210923
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100634573
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130773
4-(2-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132659275
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770
N-[(2S)-butan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132825
4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132826
4-(2-methoxy-N-methylsulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]butanamide
CID 125052831

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 99132883) is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(CCCC(=O)N[C@@H](C)c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is RHXMXSVQFLDXDA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-16-12-13-17(2)19(15-16)18(3)23-22(25)11-8-14-24(29(5,26)27)20-9-6-7-10-21(20)28-4/h6-7,9-10,12-13,15,18H,8,11,14H2,1-5H3,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 418.56 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 99132883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).