N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide

C20H22Cl2N2O2S — CID 2948356

IUPACN-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2N2O2S/c1-3-13(2)23-20(26)14-7-4-5-10-18(14)24-19(25)12-27-11-15-16(21)8-6-9-17(15)22/h4-10,13H,3,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCTUJQFYIHWKELB-UHFFFAOYSA-N
MW425.38 g/mol
LogP5.39
Rot. Bonds8

About N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide

N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide (PubChem CID 2948356) has the molecular formula C20H22Cl2N2O2S and a molecular weight of 425.38 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide
PubChem CID2948356
Molecular FormulaC20H22Cl2N2O2S
Molecular Weight425.38 g/mol
Exact Mass424.08
IUPAC NameN-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2N2O2S/c1-3-13(2)23-20(26)14-7-4-5-10-18(14)24-19(25)12-27-11-15-16(21)8-6-9-17(15)22/h4-10,13H,3,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCTUJQFYIHWKELB-UHFFFAOYSA-N
XLogP5.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 55.39
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-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide (CID 2948356) is N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide is CCC(C)NC(=O)c1ccccc1NC(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide?
The InChIKey is CTUJQFYIHWKELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2S/c1-3-13(2)23-20(26)14-7-4-5-10-18(14)24-19(25)12-27-11-15-16(21)8-6-9-17(15)22/h4-10,13H,3,11-12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide?
N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide has a molecular weight of 425.38 g/mol, XLogP of 5.39, 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-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 2948356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).