N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide

C28H27N3O6S — CID 126146621

IUPACN-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide
SMILESC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C28H27N3O6S/c1-20(27(32)30-26-13-7-6-12-25(26)28(33)29-19-24-11-8-18-36-24)31(38(2,34)35)21-14-16-23(17-15-21)37-22-9-4-3-5-10-22/h3-18,20H,19H2,1-2H3,(H,29,33)(H,30,32)/t20-/m1/s1
InChIKeyCZPBQSJKNBEASX-HXUWFJFHSA-N
MW533.61 g/mol
LogP4.80
Rot. Bonds10

About N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide

N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide (PubChem CID 126146621) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide
PubChem CID126146621
Molecular FormulaC28H27N3O6S
Molecular Weight533.61 g/mol
Exact Mass533.16
IUPAC NameN-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide
SMILESC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C28H27N3O6S/c1-20(27(32)30-26-13-7-6-12-25(26)28(33)29-19-24-11-8-18-36-24)31(38(2,34)35)21-14-16-23(17-15-21)37-22-9-4-3-5-10-22/h3-18,20H,19H2,1-2H3,(H,29,33)(H,30,32)/t20-/m1/s1
InChIKeyCZPBQSJKNBEASX-HXUWFJFHSA-N
XLogP4.80
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide
CID 2234210
2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 2222477
2-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-N-(2-methylpropyl)benzamide
CID 4088711
2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide
CID 982429
N-(furan-2-ylmethyl)-2-[2-[methyl(3-methylbutyl)amino]propanoylamino]benzamide
CID 87018409
2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 124581512
2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide
CID 2193981
2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 2239247
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 1079324
N-[(2-methoxyphenyl)methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 23740639
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 1317344
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 1317708

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide (CID 126146621) is N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide is C[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide?
The InChIKey is CZPBQSJKNBEASX-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-20(27(32)30-26-13-7-6-12-25(26)28(33)29-19-24-11-8-18-36-24)31(38(2,34)35)21-14-16-23(17-15-21)37-22-9-4-3-5-10-22/h3-18,20H,19H2,1-2H3,(H,29,33)(H,30,32)/t20-/m1/s1.
What are the key properties of N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide?
N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide has a molecular weight of 533.61 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]amino]benzamide is sourced from PubChem (CID 126146621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).