N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide

C22H35N4O3S+ — CID 2309211

IUPACN-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
SMILESC[NH+]1CCN(NC(=O)c2ccc(S(=O)(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2)CC1
InChIInChI=1S/C22H34N4O3S/c1-21(2)13-18-14-22(3,15-21)16-26(18)30(28,29)19-7-5-17(6-8-19)20(27)23-25-11-9-24(4)10-12-25/h5-8,18H,9-16H2,1-4H3,(H,23,27)/p+1/t18-,22-/m0/s1
InChIKeyFUGXMGBXTRTRHG-AVRDEDQJSA-O
MW435.61 g/mol
LogP0.75
Rot. Bonds4

About N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide

N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide (PubChem CID 2309211) has the molecular formula C22H35N4O3S+ and a molecular weight of 435.61 g/mol. Its IUPAC name is N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide.

Molecular Properties

Compound NameN-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
PubChem CID2309211
Molecular FormulaC22H35N4O3S+
Molecular Weight435.61 g/mol
Exact Mass435.24
IUPAC NameN-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
SMILESC[NH+]1CCN(NC(=O)c2ccc(S(=O)(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2)CC1
InChIInChI=1S/C22H34N4O3S/c1-21(2)13-18-14-22(3,15-21)16-26(18)30(28,29)19-7-5-17(6-8-19)20(27)23-25-11-9-24(4)10-12-25/h5-8,18H,9-16H2,1-4H3,(H,23,27)/p+1/t18-,22-/m0/s1
InChIKeyFUGXMGBXTRTRHG-AVRDEDQJSA-O
XLogP0.75
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylpiperazin-1-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 4180197
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2310299
1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone
CID 159150609
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 50936527
(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 124544612
6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide
CID 26314487
methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 98143772
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
CID 2309408
N,N-dimethyl-6-propyl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951443

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide (CID 2309211) is N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide.
What is the SMILES notation for N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The canonical SMILES for N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide is C[NH+]1CCN(NC(=O)c2ccc(S(=O)(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2)CC1.
What is the InChIKey of N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The InChIKey is FUGXMGBXTRTRHG-AVRDEDQJSA-O. The full InChI is InChI=1S/C22H34N4O3S/c1-21(2)13-18-14-22(3,15-21)16-26(18)30(28,29)19-7-5-17(6-8-19)20(27)23-25-11-9-24(4)10-12-25/h5-8,18H,9-16H2,1-4H3,(H,23,27)/p+1/t18-,22-/m0/s1.
What are the key properties of N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide has a molecular weight of 435.61 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide is sourced from PubChem (CID 2309211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).