N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide

C21H28FN3O3S — CID 110499213

IUPACN-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C21H28FN3O3S/c1-5-19(24-29(27,28)18-11-8-16(22)9-12-18)21(26)23-20-13-10-17(14-15(20)4)25(6-2)7-3/h8-14,19,24H,5-7H2,1-4H3,(H,23,26)
InChIKeyBWYLFPFXOZQFJH-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.68
Rot. Bonds9

About N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide

N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide (PubChem CID 110499213) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide
PubChem CID110499213
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C21H28FN3O3S/c1-5-19(24-29(27,28)18-11-8-16(22)9-12-18)21(26)23-20-13-10-17(14-15(20)4)25(6-2)7-3/h8-14,19,24H,5-7H2,1-4H3,(H,23,26)
InChIKeyBWYLFPFXOZQFJH-UHFFFAOYSA-N
XLogP3.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499179
N-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499244
N-(2-ethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499158
2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-4-pyridinyl)butanamide
CID 110499336
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylphenyl)-3-phenylpropanamide
CID 28540720
(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide
CID 22690785
2-[(4-fluorophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 110502529
N-(4-butylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499174
methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
CID 110499298
N-ethyl-2-[(4-fluorophenyl)sulfonylamino]-N-phenylbutanamide
CID 110497979
2-[(4-fluorophenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)butanamide
CID 110502528
3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid
CID 110496389

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide (CID 110499213) is N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide is CCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N(CC)CC)cc1C.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide?
The InChIKey is BWYLFPFXOZQFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-5-19(24-29(27,28)18-11-8-16(22)9-12-18)21(26)23-20-13-10-17(14-15(20)4)25(6-2)7-3/h8-14,19,24H,5-7H2,1-4H3,(H,23,26).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide?
N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide has a molecular weight of 421.54 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-2-[(4-fluorophenyl)sulfonylamino]butanamide is sourced from PubChem (CID 110499213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).