4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide

C31H37N3O3S2 — CID 3268194

IUPAC4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(C34CC5CC(CC(c6ccc(C)cc6)(C5)C3)C4)cs2)cc1
InChIInChI=1S/C31H37N3O3S2/c1-4-34(5-2)39(36,37)26-12-8-24(9-13-26)28(35)33-29-32-27(19-38-29)31-17-22-14-23(18-31)16-30(15-22,20-31)25-10-6-21(3)7-11-25/h6-13,19,22-23H,4-5,14-18,20H2,1-3H3,(H,32,33,35)
InChIKeyYBVVTYRTNUHKOF-UHFFFAOYSA-N
MW563.79 g/mol
LogP6.52
Rot. Bonds8

About 4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide

4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 3268194) has the molecular formula C31H37N3O3S2 and a molecular weight of 563.79 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide
PubChem CID3268194
Molecular FormulaC31H37N3O3S2
Molecular Weight563.79 g/mol
Exact Mass563.23
IUPAC Name4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(C34CC5CC(CC(c6ccc(C)cc6)(C5)C3)C4)cs2)cc1
InChIInChI=1S/C31H37N3O3S2/c1-4-34(5-2)39(36,37)26-12-8-24(9-13-26)28(35)33-29-32-27(19-38-29)31-17-22-14-23(18-31)16-30(15-22,20-31)25-10-6-21(3)7-11-25/h6-13,19,22-23H,4-5,14-18,20H2,1-3H3,(H,32,33,35)
InChIKeyYBVVTYRTNUHKOF-UHFFFAOYSA-N
XLogP6.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide (CID 3268194) is 4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(C34CC5CC(CC(c6ccc(C)cc6)(C5)C3)C4)cs2)cc1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is YBVVTYRTNUHKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3S2/c1-4-34(5-2)39(36,37)26-12-8-24(9-13-26)28(35)33-29-32-27(19-38-29)31-17-22-14-23(18-31)16-30(15-22,20-31)25-10-6-21(3)7-11-25/h6-13,19,22-23H,4-5,14-18,20H2,1-3H3,(H,32,33,35).
What are the key properties of 4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide?
4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 563.79 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 3268194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).