N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide

C21H26N2O4S — CID 662417

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H26N2O4S/c1-22(2)18-8-4-16(5-9-18)14-23(19-12-13-28(25,26)15-19)21(24)17-6-10-20(27-3)11-7-17/h4-11,19H,12-15H2,1-3H3
InChIKeyDPKIQNRSUDLYPY-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.59
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide (PubChem CID 662417) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
PubChem CID662417
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H26N2O4S/c1-22(2)18-8-4-16(5-9-18)14-23(19-12-13-28(25,26)15-19)21(24)17-6-10-20(27-3)11-7-17/h4-11,19H,12-15H2,1-3H3
InChIKeyDPKIQNRSUDLYPY-UHFFFAOYSA-N
XLogP2.59
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 292687
N-(4-methylphenyl)-4-(propan-2-yloxy)-N-(thiophen-2-ylmethyl)benzamide
CID 16015899
N-{4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]phenyl}-4-methoxybenzamide
CID 2811596
2-(4-Methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 2840254
1-[4-(4-Acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 4112434
4-(4-Methanesulfonyl-phenyl)-3-(4-methoxy-phenyl)-1-phenyl-1,5-dihydro-pyrrol-2-one
CID 44293966
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-methylphenoxy)acetamide
CID 662327
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-3-methoxybenzamide
CID 662566
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-3,4,5-trimethoxybenzamide
CID 662843
N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 662928
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-4-ethoxybenzamide
CID 663306
N-[4-(diethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3,4,5-trimethoxybenzamide
CID 664698

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide (CID 662417) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide is COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide?
The InChIKey is DPKIQNRSUDLYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-22(2)18-8-4-16(5-9-18)14-23(19-12-13-28(25,26)15-19)21(24)17-6-10-20(27-3)11-7-17/h4-11,19H,12-15H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide has a molecular weight of 402.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide is sourced from PubChem (CID 662417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).