N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide

C17H22ClN3O3S — CID 71160634

IUPACN-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)NN2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2)ccc1Cl
InChIInChI=1S/C17H22ClN3O3S/c1-19-25(23,24)16-7-12(4-5-15(16)18)17(22)20-21-8-13-10-2-3-11(6-10)14(13)9-21/h4-5,7,10-11,13-14,19H,2-3,6,8-9H2,1H3,(H,20,22)/t10-,11+,13+,14-
InChIKeyIZJVWGRUGXNRNW-VWUVDNNOSA-N
MW383.90 g/mol
LogP1.87
Rot. Bonds4

About N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide

N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide (PubChem CID 71160634) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide
PubChem CID71160634
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC NameN-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)NN2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2)ccc1Cl
InChIInChI=1S/C17H22ClN3O3S/c1-19-25(23,24)16-7-12(4-5-15(16)18)17(22)20-21-8-13-10-2-3-11(6-10)14(13)9-21/h4-5,7,10-11,13-14,19H,2-3,6,8-9H2,1H3,(H,20,22)/t10-,11+,13+,14-
InChIKeyIZJVWGRUGXNRNW-VWUVDNNOSA-N
XLogP1.87
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide?
The IUPAC name of N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide (CID 71160634) is N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide.
What is the SMILES notation for N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide?
The canonical SMILES for N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide is CNS(=O)(=O)c1cc(C(=O)NN2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2)ccc1Cl.
What is the InChIKey of N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide?
The InChIKey is IZJVWGRUGXNRNW-VWUVDNNOSA-N. The full InChI is InChI=1S/C17H22ClN3O3S/c1-19-25(23,24)16-7-12(4-5-15(16)18)17(22)20-21-8-13-10-2-3-11(6-10)14(13)9-21/h4-5,7,10-11,13-14,19H,2-3,6,8-9H2,1H3,(H,20,22)/t10-,11+,13+,14-.
What are the key properties of N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide?
N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide has a molecular weight of 383.90 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(methylsulfamoyl)benzamide is sourced from PubChem (CID 71160634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).