N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid

C23H29F3N2O6S — CID 56603869

IUPACN-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2ccccc2OC)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N2O4S.C2HF3O2/c1-5-23(6-2)17-11-12-18(16(3)15-17)22-21(24)13-14-28(25,26)20-10-8-7-9-19(20)27-4;3-2(4,5)1(6)7/h7-12,15H,5-6,13-14H2,1-4H3,(H,22,24);(H,6,7)
InChIKeyVOYJGZYLQRNMJA-UHFFFAOYSA-N
MW518.55 g/mol
LogP4.29
Rot. Bonds9

About N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid

N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 56603869) has the molecular formula C23H29F3N2O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID56603869
Molecular FormulaC23H29F3N2O6S
Molecular Weight518.55 g/mol
Exact Mass518.17
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2ccccc2OC)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N2O4S.C2HF3O2/c1-5-23(6-2)17-11-12-18(16(3)15-17)22-21(24)13-14-28(25,26)20-10-8-7-9-19(20)27-4;3-2(4,5)1(6)7/h7-12,15H,5-6,13-14H2,1-4H3,(H,22,24);(H,6,7)
InChIKeyVOYJGZYLQRNMJA-UHFFFAOYSA-N
XLogP4.29
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]-3-naphthalen-1-ylsulfonylpropanamide
CID 56603939
N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyanilino)propanamide
CID 109039466
N-[4-(diethylamino)-2-methylphenyl]-3-(2,6-dimethylphenyl)sulfonylpropanamide
CID 56603891
3-(N-acetyl-2-methoxyanilino)-N-[4-(diethylamino)-2-methylphenyl]propanamide
CID 113128858
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-[4-(diethylamino)-2-methylphenyl]-2-(2,4-dimethoxyanilino)acetamide
CID 109009543
N-[4-(diethylamino)-2-methylphenyl]-2-[(2-methylphenyl)sulfonylamino]acetamide
CID 113001706
N-[4-(diethylamino)-2-methylphenyl]-N'-(2,5-dimethoxyphenyl)propanediamide
CID 108955947
N-[4-(diethylamino)-2-methylphenyl]-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955868
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
3-(2-methoxyphenyl)sulfonylpropanoic acid
CID 61297989
4-amino-N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 22692306

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid (CID 56603869) is N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid is CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2ccccc2OC)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VOYJGZYLQRNMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S.C2HF3O2/c1-5-23(6-2)17-11-12-18(16(3)15-17)22-21(24)13-14-28(25,26)20-10-8-7-9-19(20)27-4;3-2(4,5)1(6)7/h7-12,15H,5-6,13-14H2,1-4H3,(H,22,24);(H,6,7).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid?
N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 518.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56603869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).