N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide

C16H23N3O3S — CID 167846590

IUPACN-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N[C@@H]2[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C16H23N3O3S/c1-3-19(4-2)23(21,22)13-7-5-11(6-8-13)16(20)18-15-12-9-14(15)17-10-12/h5-8,12,14-15,17H,3-4,9-10H2,1-2H3,(H,18,20)/t12-,14-,15+/m0/s1
InChIKeyABYLZDSJWAHIAU-AEGPPILISA-N
MW337.45 g/mol
LogP0.81
Rot. Bonds6

About N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide

N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide (PubChem CID 167846590) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide
PubChem CID167846590
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N[C@@H]2[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C16H23N3O3S/c1-3-19(4-2)23(21,22)13-7-5-11(6-8-13)16(20)18-15-12-9-14(15)17-10-12/h5-8,12,14-15,17H,3-4,9-10H2,1-2H3,(H,18,20)/t12-,14-,15+/m0/s1
InChIKeyABYLZDSJWAHIAU-AEGPPILISA-N
XLogP0.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide (CID 167846590) is N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N[C@@H]2[C@@H]3CN[C@H]2C3)cc1.
What is the InChIKey of N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide?
The InChIKey is ABYLZDSJWAHIAU-AEGPPILISA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-19(4-2)23(21,22)13-7-5-11(6-8-13)16(20)18-15-12-9-14(15)17-10-12/h5-8,12,14-15,17H,3-4,9-10H2,1-2H3,(H,18,20)/t12-,14-,15+/m0/s1.
What are the key properties of N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide?
N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide has a molecular weight of 337.45 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]-4-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 167846590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).