N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide

C23H25N3O5S — CID 2234210

IUPACN-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-16-10-12-18(13-11-16)26(32(3,29)30)17(2)22(27)25-21-9-5-4-8-20(21)23(28)24-15-19-7-6-14-31-19/h4-14,17H,15H2,1-3H3,(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyHKMUWSCLDDFQIO-KRWDZBQOSA-N
MW455.54 g/mol
LogP3.31
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide

N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide (PubChem CID 2234210) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide
PubChem CID2234210
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC NameN-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-16-10-12-18(13-11-16)26(32(3,29)30)17(2)22(27)25-21-9-5-4-8-20(21)23(28)24-15-19-7-6-14-31-19/h4-14,17H,15H2,1-3H3,(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyHKMUWSCLDDFQIO-KRWDZBQOSA-N
XLogP3.31
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 2222477
N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide
CID 126146621
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)propanamide
CID 6490149
N-(furan-2-ylmethyl)-2-[2-[methyl(3-methylbutyl)amino]propanoylamino]benzamide
CID 87018409
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 1112090
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-naphthalen-1-ylpropanamide
CID 126384842
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
2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 124581512
N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-2,4-dimethylbenzamide
CID 51180458
2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 2239247
2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide
CID 982429

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide (CID 2234210) is N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide is Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide?
The InChIKey is HKMUWSCLDDFQIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-16-10-12-18(13-11-16)26(32(3,29)30)17(2)22(27)25-21-9-5-4-8-20(21)23(28)24-15-19-7-6-14-31-19/h4-14,17H,15H2,1-3H3,(H,24,28)(H,25,27)/t17-/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide?
N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide has a molecular weight of 455.54 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide is sourced from PubChem (CID 2234210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).