4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide

C21H28N2O5S — CID 99132826

IUPAC4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc([C@H](C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O5S/c1-16(17-11-13-18(27-2)14-12-17)22-21(24)10-7-15-23(29(4,25)26)19-8-5-6-9-20(19)28-3/h5-6,8-9,11-14,16H,7,10,15H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyKDUJAXICCJCWMY-INIZCTEOSA-N
MW420.53 g/mol
LogP3.13
Rot. Bonds10

About 4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide

4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide (PubChem CID 99132826) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
PubChem CID99132826
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc([C@H](C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O5S/c1-16(17-11-13-18(27-2)14-12-17)22-21(24)10-7-15-23(29(4,25)26)19-8-5-6-9-20(19)28-3/h5-6,8-9,11-14,16H,7,10,15H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyKDUJAXICCJCWMY-INIZCTEOSA-N
XLogP3.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132659275
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132422
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133210923
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133230550
N-[(2S)-butan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132825
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99132450
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 43904618
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165753
4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165754
N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133199763
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132883

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide (CID 99132826) is 4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide is COc1ccc([C@H](C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide?
The InChIKey is KDUJAXICCJCWMY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-16(17-11-13-18(27-2)14-12-17)22-21(24)10-7-15-23(29(4,25)26)19-8-5-6-9-20(19)28-3/h5-6,8-9,11-14,16H,7,10,15H2,1-4H3,(H,22,24)/t16-/m0/s1.
What are the key properties of 4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide?
4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide has a molecular weight of 420.53 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 99132826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).