2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide

C20H27ClN4O4S — CID 55622088

IUPAC2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide
SMILESCc1nc(C2(NC(=O)c3cc(S(=O)(=O)NC(C)C)ccc3Cl)CCCCCC2)no1
InChIInChI=1S/C20H27ClN4O4S/c1-13(2)25-30(27,28)15-8-9-17(21)16(12-15)18(26)23-20(10-6-4-5-7-11-20)19-22-14(3)29-24-19/h8-9,12-13,25H,4-7,10-11H2,1-3H3,(H,23,26)
InChIKeyQZYONXBCYVQFCU-UHFFFAOYSA-N
MW454.98 g/mol
LogP3.70
Rot. Bonds6

About 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide

2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide (PubChem CID 55622088) has the molecular formula C20H27ClN4O4S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide
PubChem CID55622088
Molecular FormulaC20H27ClN4O4S
Molecular Weight454.98 g/mol
Exact Mass454.14
IUPAC Name2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide
SMILESCc1nc(C2(NC(=O)c3cc(S(=O)(=O)NC(C)C)ccc3Cl)CCCCCC2)no1
InChIInChI=1S/C20H27ClN4O4S/c1-13(2)25-30(27,28)15-8-9-17(21)16(12-15)18(26)23-20(10-6-4-5-7-11-20)19-22-14(3)29-24-19/h8-9,12-13,25H,4-7,10-11H2,1-3H3,(H,23,26)
InChIKeyQZYONXBCYVQFCU-UHFFFAOYSA-N
XLogP3.70
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide?
The IUPAC name of 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide (CID 55622088) is 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide.
What is the SMILES notation for 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide?
The canonical SMILES for 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide is Cc1nc(C2(NC(=O)c3cc(S(=O)(=O)NC(C)C)ccc3Cl)CCCCCC2)no1.
What is the InChIKey of 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide?
The InChIKey is QZYONXBCYVQFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4S/c1-13(2)25-30(27,28)15-8-9-17(21)16(12-15)18(26)23-20(10-6-4-5-7-11-20)19-22-14(3)29-24-19/h8-9,12-13,25H,4-7,10-11H2,1-3H3,(H,23,26).
What are the key properties of 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide?
2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide has a molecular weight of 454.98 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 55622088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).