N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide

C21H28N2O3S — CID 113069626

IUPACN-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O3S/c1-16-7-6-8-17(15-16)20(24)22-13-14-23(27(5,25)26)19-11-9-18(10-12-19)21(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,22,24)
InChIKeyHDHKGIFQLFQPAT-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.49
Rot. Bonds6

About N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide

N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide (PubChem CID 113069626) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide
PubChem CID113069626
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O3S/c1-16-7-6-8-17(15-16)20(24)22-13-14-23(27(5,25)26)19-11-9-18(10-12-19)21(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,22,24)
InChIKeyHDHKGIFQLFQPAT-UHFFFAOYSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[2-(4-fluoro-N-methylsulfonylanilino)ethyl]benzamide
CID 113069749
4-tert-butyl-N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]benzamide
CID 113071489
3-chloro-N-[2-(4-chloro-N-methylsulfonylanilino)ethyl]benzamide
CID 113069948
N-[2-(4-acetyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113071023
methyl N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069636
3-bromo-N-[2-(N-methylsulfonylanilino)ethyl]benzamide
CID 113068437
N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide
CID 113071294
methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
CID 113071226
N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-4-methylbenzamide
CID 113069873
N-[2-(4-cyano-N-methylsulfonylanilino)ethyl]benzamide
CID 113072304
N-[2-[2-methoxyethyl(methylsulfonyl)amino]ethyl]-3-methylbenzamide
CID 113065954
N-[2-(3,5-dimethyl-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113068983

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide (CID 113069626) is N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide?
The InChIKey is HDHKGIFQLFQPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16-7-6-8-17(15-16)20(24)22-13-14-23(27(5,25)26)19-11-9-18(10-12-19)21(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,22,24).
What are the key properties of N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide?
N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide has a molecular weight of 388.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]-3-methylbenzamide is sourced from PubChem (CID 113069626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).