N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide

C26H27FN2O4S — CID 44764660

IUPACN-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide
SMILESCN(C)c1cccc(C(NC(=O)CCC(=O)c2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H27FN2O4S/c1-29(2)22-6-4-5-20(17-22)26(19-9-13-23(14-10-19)34(3,32)33)28-25(31)16-15-24(30)18-7-11-21(27)12-8-18/h4-14,17,26H,15-16H2,1-3H3,(H,28,31)
InChIKeyKXAKMTAZPVKSAM-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.16
Rot. Bonds9

About N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide

N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide (PubChem CID 44764660) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide
PubChem CID44764660
Molecular FormulaC26H27FN2O4S
Molecular Weight482.58 g/mol
Exact Mass482.17
IUPAC NameN-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide
SMILESCN(C)c1cccc(C(NC(=O)CCC(=O)c2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H27FN2O4S/c1-29(2)22-6-4-5-20(17-22)26(19-9-13-23(14-10-19)34(3,32)33)28-25(31)16-15-24(30)18-7-11-21(27)12-8-18/h4-14,17,26H,15-16H2,1-3H3,(H,28,31)
InChIKeyKXAKMTAZPVKSAM-UHFFFAOYSA-N
XLogP4.16
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide
CID 44765435
3-[(4-fluorophenyl)-hydrazinylmethyl]-N,N-dimethylaniline
CID 105284037
N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide
CID 44764993
3-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]propanamide
CID 119331161
N-benzhydryl-4-(4-chlorophenyl)-4-oxobutanamide
CID 39676655
N-[3H-benzimidazol-5-yl(phenyl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 78839236
3-(4-fluorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 18096269
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
CID 46566188
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55779481
4-(4-fluorophenyl)-N',N'-dimethyl-4-oxobutanehydrazide
CID 9163716
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228850
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-4-methylsulfonylbenzamide
CID 26177688

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The IUPAC name of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide (CID 44764660) is N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide is CN(C)c1cccc(C(NC(=O)CCC(=O)c2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The InChIKey is KXAKMTAZPVKSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-29(2)22-6-4-5-20(17-22)26(19-9-13-23(14-10-19)34(3,32)33)28-25(31)16-15-24(30)18-7-11-21(27)12-8-18/h4-14,17,26H,15-16H2,1-3H3,(H,28,31).
What are the key properties of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide?
N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide has a molecular weight of 482.58 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 44764660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).