N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide

C25H26N2O2S — CID 2942959

IUPACN-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C25H26N2O2S/c1-3-18(2)26-25(29)22-11-7-8-12-23(22)27-24(28)20-15-13-19(14-16-20)17-30-21-9-5-4-6-10-21/h4-16,18H,3,17H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyIZVGTPDTDOYBMG-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.76
Rot. Bonds8

About N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide

N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide (PubChem CID 2942959) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide
PubChem CID2942959
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC NameN-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C25H26N2O2S/c1-3-18(2)26-25(29)22-11-7-8-12-23(22)27-24(28)20-15-13-19(14-16-20)17-30-21-9-5-4-6-10-21/h4-16,18H,3,17H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyIZVGTPDTDOYBMG-UHFFFAOYSA-N
XLogP5.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide?
The IUPAC name of N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide (CID 2942959) is N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide is CCC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1.
What is the InChIKey of N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide?
The InChIKey is IZVGTPDTDOYBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-3-18(2)26-25(29)22-11-7-8-12-23(22)27-24(28)20-15-13-19(14-16-20)17-30-21-9-5-4-6-10-21/h4-16,18H,3,17H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide?
N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide has a molecular weight of 418.56 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[4-(phenylsulfanylmethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 2942959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).