N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

C23H32N2O5S — CID 19062110

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(CCNC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C23H32N2O5S/c1-17-8-10-20(15-18(17)2)25(31(5,27)28)14-6-7-23(26)24-13-12-19-9-11-21(29-3)22(16-19)30-4/h8-11,15-16H,6-7,12-14H2,1-5H3,(H,24,26)
InChIKeyKMHCAHPVWODQFU-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.23
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 19062110) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID19062110
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(CCNC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C23H32N2O5S/c1-17-8-10-20(15-18(17)2)25(31(5,27)28)14-6-7-23(26)24-13-12-19-9-11-21(29-3)22(16-19)30-4/h8-11,15-16H,6-7,12-14H2,1-5H3,(H,24,26)
InChIKeyKMHCAHPVWODQFU-UHFFFAOYSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 53280943
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2279376
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 53281033
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 2899601
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53281030
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242457
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenoxy)butanamide
CID 19175359
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
CID 53280848
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283
5-(tert-butylsulfonylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
CID 20629413
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (CID 19062110) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is COc1ccc(CCNC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is KMHCAHPVWODQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-17-8-10-20(15-18(17)2)25(31(5,27)28)14-6-7-23(26)24-13-12-19-9-11-21(29-3)22(16-19)30-4/h8-11,15-16H,6-7,12-14H2,1-5H3,(H,24,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 448.59 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 19062110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).