N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide

C21H32N2O3S — CID 98360480

IUPACN-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
SMILESCCCCNC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1
InChIInChI=1S/C21H32N2O3S/c1-5-6-10-22-19(24)16-8-7-9-18(11-16)27(25,26)23-15-21(4)13-17(23)12-20(2,3)14-21/h7-9,11,17H,5-6,10,12-15H2,1-4H3,(H,22,24)/t17-,21+/m0/s1
InChIKeyUWOZITOJASJEQZ-LAUBAEHRSA-N
MW392.57 g/mol
LogP3.81
Rot. Bonds6

About N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide

N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide (PubChem CID 98360480) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
PubChem CID98360480
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC NameN-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
SMILESCCCCNC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1
InChIInChI=1S/C21H32N2O3S/c1-5-6-10-22-19(24)16-8-7-9-18(11-16)27(25,26)23-15-21(4)13-17(23)12-20(2,3)14-21/h7-9,11,17H,5-6,10,12-15H2,1-4H3,(H,22,24)/t17-,21+/m0/s1
InChIKeyUWOZITOJASJEQZ-LAUBAEHRSA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 24980825
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
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-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 42970111
(2-amino-2-oxoethyl) 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98342984
[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
3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 98044379

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The IUPAC name of N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide (CID 98360480) is N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide.
What is the SMILES notation for N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The canonical SMILES for N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide is CCCCNC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1.
What is the InChIKey of N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The InChIKey is UWOZITOJASJEQZ-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-5-6-10-22-19(24)16-8-7-9-18(11-16)27(25,26)23-15-21(4)13-17(23)12-20(2,3)14-21/h7-9,11,17H,5-6,10,12-15H2,1-4H3,(H,22,24)/t17-,21+/m0/s1.
What are the key properties of N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide has a molecular weight of 392.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide is sourced from PubChem (CID 98360480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).