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

C22H30N2O6S — CID 133210923

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O6S/c1-16(18-15-17(28-2)12-13-20(18)29-3)23-22(25)11-8-14-24(31(5,26)27)19-9-6-7-10-21(19)30-4/h6-7,9-10,12-13,15-16H,8,11,14H2,1-5H3,(H,23,25)
InChIKeySKJUIXRKWRAMQX-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.14
Rot. Bonds11

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

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133210923) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID133210923
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O6S/c1-16(18-15-17(28-2)12-13-20(18)29-3)23-22(25)11-8-14-24(31(5,26)27)19-9-6-7-10-21(19)30-4/h6-7,9-10,12-13,15-16H,8,11,14H2,1-5H3,(H,23,25)
InChIKeySKJUIXRKWRAMQX-UHFFFAOYSA-N
XLogP3.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100766570
4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132826
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133160548
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133163003
4-(2-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132659275
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132883
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133187595
4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133202122
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100634573
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133202570
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 9477701

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 133210923) is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccc(OC)c(C(C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is SKJUIXRKWRAMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-16(18-15-17(28-2)12-13-20(18)29-3)23-22(25)11-8-14-24(31(5,26)27)19-9-6-7-10-21(19)30-4/h6-7,9-10,12-13,15-16H,8,11,14H2,1-5H3,(H,23,25).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 450.56 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133210923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).