4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide

C19H22F2N2O4S — CID 86898286

IUPAC4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide
SMILESCN(C)CCCOc1ccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C19H22F2N2O4S/c1-23(2)12-3-13-27-16-8-6-15(7-9-16)22-18(24)14-4-10-17(11-5-14)28(25,26)19(20)21/h4-11,19H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyPTCSAQDGEJWKJB-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.27
Rot. Bonds9

About 4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide

4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide (PubChem CID 86898286) has the molecular formula C19H22F2N2O4S and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide
PubChem CID86898286
Molecular FormulaC19H22F2N2O4S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Name4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide
SMILESCN(C)CCCOc1ccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C19H22F2N2O4S/c1-23(2)12-3-13-27-16-8-6-15(7-9-16)22-18(24)14-4-10-17(11-5-14)28(25,26)19(20)21/h4-11,19H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyPTCSAQDGEJWKJB-UHFFFAOYSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(dimethylamino)propoxy]phenyl]-4-ethylbenzamide
CID 86898199
4-acetamido-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
CID 26898710
4-(cyclopropylmethoxy)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide
CID 86898305
N-[4-(difluoromethylsulfonyl)phenyl]-4-phenoxybenzamide
CID 26898694
3-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methylbenzamide
CID 86898203
N-[4-[3-(dimethylamino)propoxy]phenyl]-4-ethoxy-3-methylbenzamide
CID 86938312
N-[4-(difluoromethylsulfonyl)phenyl]-3,5-dimethoxybenzamide
CID 2671265
4-(2-methoxyethoxy)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 15943272
N-[4-(dimethylsulfamoyl)phenyl]-4-ethoxybenzamide
CID 2672905
4-heptoxy-N-(4-sulfamoylphenyl)benzamide
CID 4950602
4-(2-methoxyethoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 17353518
4-(difluoromethylsulfonyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 55471919

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide (CID 86898286) is 4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide is CN(C)CCCOc1ccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide?
The InChIKey is PTCSAQDGEJWKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4S/c1-23(2)12-3-13-27-16-8-6-15(7-9-16)22-18(24)14-4-10-17(11-5-14)28(25,26)19(20)21/h4-11,19H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of 4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide?
4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide has a molecular weight of 412.46 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide is sourced from PubChem (CID 86898286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).