N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

C22H31N3O3S — CID 53288361

IUPACN-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)NCc2ccc(N(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H31N3O3S/c1-17-13-18(2)15-21(14-17)25(29(5,27)28)12-6-7-22(26)23-16-19-8-10-20(11-9-19)24(3)4/h8-11,13-15H,6-7,12,16H2,1-5H3,(H,23,26)
InChIKeyNFMIWHGORSUYFP-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.23
Rot. Bonds9

About N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 53288361) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID53288361
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)NCc2ccc(N(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H31N3O3S/c1-17-13-18(2)15-21(14-17)25(29(5,27)28)12-6-7-22(26)23-16-19-8-10-20(11-9-19)24(3)4/h8-11,13-15H,6-7,12,16H2,1-5H3,(H,23,26)
InChIKeyNFMIWHGORSUYFP-UHFFFAOYSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285343
N-[(4-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285185
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
CID 53287677
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
CID 125058011
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 53281033
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 53286770
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)butanamide
CID 53288183
N-benzyl-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21368306
4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 53285283
N-[(4-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 9173648
3-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 113142379
4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53287826

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 53288361) is N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is Cc1cc(C)cc(N(CCCC(=O)NCc2ccc(N(C)C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is NFMIWHGORSUYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-17-13-18(2)15-21(14-17)25(29(5,27)28)12-6-7-22(26)23-16-19-8-10-20(11-9-19)24(3)4/h8-11,13-15H,6-7,12,16H2,1-5H3,(H,23,26).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 417.58 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 53288361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).