N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C33H34N2O5S — CID 132630441

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCC(C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C33H34N2O5S/c1-23(35(41(5,38)39)28-18-20-30(21-19-28)40-29-12-7-6-8-13-29)32(37)34-27-11-9-10-25(22-27)31(36)24-14-16-26(17-15-24)33(2,3)4/h6-23H,1-5H3,(H,34,37)
InChIKeyYOPRNNJVTOEWMS-UHFFFAOYSA-N
MW570.71 g/mol
LogP6.80
Rot. Bonds9

About N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 132630441) has the molecular formula C33H34N2O5S and a molecular weight of 570.71 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID132630441
Molecular FormulaC33H34N2O5S
Molecular Weight570.71 g/mol
Exact Mass570.22
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCC(C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C33H34N2O5S/c1-23(35(41(5,38)39)28-18-20-30(21-19-28)40-29-12-7-6-8-13-29)32(37)34-27-11-9-10-25(22-27)31(36)24-14-16-26(17-15-24)33(2,3)4/h6-23H,1-5H3,(H,34,37)
InChIKeyYOPRNNJVTOEWMS-UHFFFAOYSA-N
XLogP6.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-acetylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2930226
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 43885851
(2R)-N-(3-methylsulfanylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1303516
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 1241970
(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 40976069
(2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126329949
(2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1100075
2-(N-methylsulfonyl-4-phenoxyanilino)-N-(2,4,6-trimethylphenyl)propanamide
CID 2943639
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1095260

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 132630441) is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is CC(C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is YOPRNNJVTOEWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5S/c1-23(35(41(5,38)39)28-18-20-30(21-19-28)40-29-12-7-6-8-13-29)32(37)34-27-11-9-10-25(22-27)31(36)24-14-16-26(17-15-24)33(2,3)4/h6-23H,1-5H3,(H,34,37).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 570.71 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 132630441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).