N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide

C23H22F2N2O3S — CID 53280605

IUPACN-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H22F2N2O3S/c1-15-4-10-20(12-16(15)2)27(31(3,29)30)14-17-5-7-18(8-6-17)23(28)26-19-9-11-21(24)22(25)13-19/h4-13H,14H2,1-3H3,(H,26,28)
InChIKeyXHPVAVKOBFXQDY-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.80
Rot. Bonds6

About N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide

N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 53280605) has the molecular formula C23H22F2N2O3S and a molecular weight of 444.50 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
PubChem CID53280605
Molecular FormulaC23H22F2N2O3S
Molecular Weight444.50 g/mol
Exact Mass444.13
IUPAC NameN-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H22F2N2O3S/c1-15-4-10-20(12-16(15)2)27(31(3,29)30)14-17-5-7-18(8-6-17)23(28)26-19-9-11-21(24)22(25)13-19/h4-13H,14H2,1-3H3,(H,26,28)
InChIKeyXHPVAVKOBFXQDY-UHFFFAOYSA-N
XLogP4.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 2206398
N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide
CID 66715266
N-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-3-methylbenzamide
CID 56832954
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
N-[(4-chlorophenyl)methyl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1107896
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
CID 66714993
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588338
N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1131217
N-[2-(difluoromethoxy)phenyl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 66715019
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(3,4-difluorophenyl)benzamide
CID 1297380
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]benzamide
CID 66715371
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide (CID 53280605) is N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide is Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is XHPVAVKOBFXQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O3S/c1-15-4-10-20(12-16(15)2)27(31(3,29)30)14-17-5-7-18(8-6-17)23(28)26-19-9-11-21(24)22(25)13-19/h4-13H,14H2,1-3H3,(H,26,28).
What are the key properties of N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 444.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 53280605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).