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

C19H26ClN3O3S — CID 58979752

IUPACN-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(propan-2-ylsulfamoyl)benzamide
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)NN2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2)ccc1Cl
InChIInChI=1S/C19H26ClN3O3S/c1-11(2)22-27(25,26)18-8-14(5-6-17(18)20)19(24)21-23-9-15-12-3-4-13(7-12)16(15)10-23/h5-6,8,11-13,15-16,22H,3-4,7,9-10H2,1-2H3,(H,21,24)/t12-,13+,15+,16-
InChIKeyPSWAQYXUGRIKIE-UPUJQMMVSA-N
MW411.96 g/mol
LogP2.65
Rot. Bonds5

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

N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(propan-2-ylsulfamoyl)benzamide (PubChem CID 58979752) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(propan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(propan-2-ylsulfamoyl)benzamide
PubChem CID58979752
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC NameN-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(propan-2-ylsulfamoyl)benzamide
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)NN2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2)ccc1Cl
InChIInChI=1S/C19H26ClN3O3S/c1-11(2)22-27(25,26)18-8-14(5-6-17(18)20)19(24)21-23-9-15-12-3-4-13(7-12)16(15)10-23/h5-6,8,11-13,15-16,22H,3-4,7,9-10H2,1-2H3,(H,21,24)/t12-,13+,15+,16-
InChIKeyPSWAQYXUGRIKIE-UPUJQMMVSA-N
XLogP2.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 52.65
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-(propan-2-ylsulfamoyl)benzamide?
The IUPAC name of N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(propan-2-ylsulfamoyl)benzamide (CID 58979752) is N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(propan-2-ylsulfamoyl)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-(propan-2-ylsulfamoyl)benzamide?
The canonical SMILES for N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(propan-2-ylsulfamoyl)benzamide is CC(C)NS(=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-(propan-2-ylsulfamoyl)benzamide?
The InChIKey is PSWAQYXUGRIKIE-UPUJQMMVSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-11(2)22-27(25,26)18-8-14(5-6-17(18)20)19(24)21-23-9-15-12-3-4-13(7-12)16(15)10-23/h5-6,8,11-13,15-16,22H,3-4,7,9-10H2,1-2H3,(H,21,24)/t12-,13+,15+,16-.
What are the key properties of N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(propan-2-ylsulfamoyl)benzamide?
N-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-chloro-3-(propan-2-ylsulfamoyl)benzamide has a molecular weight of 411.96 g/mol, XLogP of 2.65, 5 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-(propan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 58979752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).