2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide

C24H27N3O5S — CID 2222477

IUPAC2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1
InChIInChI=1S/C24H27N3O5S/c1-16-12-17(2)14-19(13-16)27(33(4,30)31)18(3)23(28)26-22-10-6-5-9-21(22)24(29)25-15-20-8-7-11-32-20/h5-14,18H,15H2,1-4H3,(H,25,29)(H,26,28)/t18-/m0/s1
InChIKeyPAYRYMNXQPRZIE-SFHVURJKSA-N
MW469.56 g/mol
LogP3.62
Rot. Bonds8

About 2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide

2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide (PubChem CID 2222477) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide
PubChem CID2222477
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1
InChIInChI=1S/C24H27N3O5S/c1-16-12-17(2)14-19(13-16)27(33(4,30)31)18(3)23(28)26-22-10-6-5-9-21(22)24(29)25-15-20-8-7-11-32-20/h5-14,18H,15H2,1-4H3,(H,25,29)(H,26,28)/t18-/m0/s1
InChIKeyPAYRYMNXQPRZIE-SFHVURJKSA-N
XLogP3.62
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide
CID 2234210
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)propanamide
CID 6490149
N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide
CID 126146621
N-(furan-2-ylmethyl)-2-[2-[methyl(3-methylbutyl)amino]propanoylamino]benzamide
CID 87018409
(2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 126388442
2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide
CID 132673565
2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 124581512
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)propanamide
CID 41032121
N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-2,4-dimethylbenzamide
CID 51180458
2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 2231853
2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide
CID 2193981
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 1317344

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide (CID 2222477) is 2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide is Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1.
What is the InChIKey of 2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is PAYRYMNXQPRZIE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-16-12-17(2)14-19(13-16)27(33(4,30)31)18(3)23(28)26-22-10-6-5-9-21(22)24(29)25-15-20-8-7-11-32-20/h5-14,18H,15H2,1-4H3,(H,25,29)(H,26,28)/t18-/m0/s1.
What are the key properties of 2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide?
2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 469.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 2222477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).