N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide

C21H32N2O4S — CID 24980825

IUPACN-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
SMILESCOCCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIInChI=1S/C21H32N2O4S/c1-20(2)12-17-13-21(3,14-20)15-23(17)28(25,26)18-8-5-7-16(11-18)19(24)22-9-6-10-27-4/h5,7-8,11,17H,6,9-10,12-15H2,1-4H3,(H,22,24)
InChIKeyFMEMDTLASPXBPG-UHFFFAOYSA-N
MW408.56 g/mol
LogP3.04
Rot. Bonds7

About N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide

N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide (PubChem CID 24980825) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
PubChem CID24980825
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC NameN-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
SMILESCOCCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIInChI=1S/C21H32N2O4S/c1-20(2)12-17-13-21(3,14-20)15-23(17)28(25,26)18-8-5-7-16(11-18)19(24)22-9-6-10-27-4/h5,7-8,11,17H,6,9-10,12-15H2,1-4H3,(H,22,24)
InChIKeyFMEMDTLASPXBPG-UHFFFAOYSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
CID 98360480
N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 24538423
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 42970111
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
CID 98348593
(2-amino-2-oxoethyl) 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98342984
[2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 51671934
[2-(carbamoylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825450
[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825451
(4-cyanophenyl)methyl 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98289427
(4-cyanophenyl)methyl 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 50904819
[2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 50935635

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?
The IUPAC name of N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide (CID 24980825) is N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?
The canonical SMILES for N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide is COCCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1.
What is the InChIKey of N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?
The InChIKey is FMEMDTLASPXBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-20(2)12-17-13-21(3,14-20)15-23(17)28(25,26)18-8-5-7-16(11-18)19(24)22-9-6-10-27-4/h5,7-8,11,17H,6,9-10,12-15H2,1-4H3,(H,22,24).
What are the key properties of N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?
N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide has a molecular weight of 408.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide is sourced from PubChem (CID 24980825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).