N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide

C29H34N2O4S — CID 43885851

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N(C(C)C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)cc1C
InChIInChI=1S/C29H34N2O4S/c1-19-11-16-26(17-20(19)2)31(36(7,34)35)21(3)28(33)30-25-10-8-9-23(18-25)27(32)22-12-14-24(15-13-22)29(4,5)6/h8-18,21H,1-7H3,(H,30,33)
InChIKeyZKGATYYGPDJUAQ-UHFFFAOYSA-N
MW506.67 g/mol
LogP5.63
Rot. Bonds7

About N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide (PubChem CID 43885851) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
PubChem CID43885851
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N(C(C)C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)cc1C
InChIInChI=1S/C29H34N2O4S/c1-19-11-16-26(17-20(19)2)31(36(7,34)35)21(3)28(33)30-25-10-8-9-23(18-25)27(32)22-12-14-24(15-13-22)29(4,5)6/h8-18,21H,1-7H3,(H,30,33)
InChIKeyZKGATYYGPDJUAQ-UHFFFAOYSA-N
XLogP5.63
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide
CID 93487520
(2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 92683156
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 132630441
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
N-(3,5-dichlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2964493
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1294176
(2R)-N-(3,4-dimethylphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126386869
(2R)-N-tert-butyl-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 40603483
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 126415254
(2R)-N-(3-acetylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 8991470
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 99131961

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide (CID 43885851) is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N(C(C)C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The InChIKey is ZKGATYYGPDJUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-19-11-16-26(17-20(19)2)31(36(7,34)35)21(3)28(33)30-25-10-8-9-23(18-25)27(32)22-12-14-24(15-13-22)29(4,5)6/h8-18,21H,1-7H3,(H,30,33).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide has a molecular weight of 506.67 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 43885851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).