N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide

C20H27N3O3S — CID 113071294

IUPACN-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCN(c2ccc(N(C)C)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H27N3O3S/c1-15-6-7-17(14-16(15)2)20(24)21-12-13-23(27(5,25)26)19-10-8-18(9-11-19)22(3)4/h6-11,14H,12-13H2,1-5H3,(H,21,24)
InChIKeyODDILZULFQRCLB-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.57
Rot. Bonds7

About N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide

N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide (PubChem CID 113071294) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide
PubChem CID113071294
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCN(c2ccc(N(C)C)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H27N3O3S/c1-15-6-7-17(14-16(15)2)20(24)21-12-13-23(27(5,25)26)19-10-8-18(9-11-19)22(3)4/h6-11,14H,12-13H2,1-5H3,(H,21,24)
InChIKeyODDILZULFQRCLB-UHFFFAOYSA-N
XLogP2.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-[2-(3,5-dimethyl-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113068983
N-[2-(3,4-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide
CID 113068914
3,4-dimethyl-N-[2-(2-methyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068544
N-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113070047
N-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113069673
N-[2-[2-(dimethylamino)ethyl-methylsulfonylamino]ethyl]-3,4-dimethylbenzamide
CID 113066246
3,4-dimethyl-N-[2-(N-methylsulfonyl-2-propan-2-ylanilino)ethyl]benzamide
CID 113069362
methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
CID 113071226
N-[2-(4-acetyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113071023
N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide
CID 113065594
3-chloro-N-[2-(4-chloro-N-methylsulfonylanilino)ethyl]benzamide
CID 113069948
N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide
CID 113069626

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide (CID 113071294) is N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCCN(c2ccc(N(C)C)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide?
The InChIKey is ODDILZULFQRCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-15-6-7-17(14-16(15)2)20(24)21-12-13-23(27(5,25)26)19-10-8-18(9-11-19)22(3)4/h6-11,14H,12-13H2,1-5H3,(H,21,24).
What are the key properties of N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide?
N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide has a molecular weight of 389.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 113071294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).