[3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium

C21H36N3O3S+ — CID 9084052

IUPAC[3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC(C)(C)C[NH+](C)C)cc2)C1
InChIInChI=1S/C21H35N3O3S/c1-16-11-17(2)13-24(12-16)28(26,27)19-9-7-18(8-10-19)20(25)22-14-21(3,4)15-23(5)6/h7-10,16-17H,11-15H2,1-6H3,(H,22,25)/p+1/t16-,17+
InChIKeyRRYYMDQDHYHIDI-CALCHBBNSA-O
MW410.60 g/mol
LogP1.25
Rot. Bonds7

About [3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium

[3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium (PubChem CID 9084052) has the molecular formula C21H36N3O3S+ and a molecular weight of 410.60 g/mol. Its IUPAC name is [3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium.

Molecular Properties

Compound Name[3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
PubChem CID9084052
Molecular FormulaC21H36N3O3S+
Molecular Weight410.60 g/mol
Exact Mass410.25
IUPAC Name[3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC(C)(C)C[NH+](C)C)cc2)C1
InChIInChI=1S/C21H35N3O3S/c1-16-11-17(2)13-24(12-16)28(26,27)19-9-7-18(8-10-19)20(25)22-14-21(3,4)15-23(5)6/h7-10,16-17H,11-15H2,1-6H3,(H,22,25)/p+1/t16-,17+
InChIKeyRRYYMDQDHYHIDI-CALCHBBNSA-O
XLogP1.25
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium with MolForge

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Related Compounds

4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide
CID 97354391
N-butyl-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9414256
N'-[(4-chlorobenzoyl)amino]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzohydrazide
CID 153352350
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
N-(3-aminobutyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 119499240
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 46543355
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 7925561
1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea
CID 9425553
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9163818
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-pentan-3-ylbenzamide
CID 2623059
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119514308

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
The IUPAC name of [3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium (CID 9084052) is [3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium.
What is the SMILES notation for [3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
The canonical SMILES for [3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC(C)(C)C[NH+](C)C)cc2)C1.
What is the InChIKey of [3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
The InChIKey is RRYYMDQDHYHIDI-CALCHBBNSA-O. The full InChI is InChI=1S/C21H35N3O3S/c1-16-11-17(2)13-24(12-16)28(26,27)19-9-7-18(8-10-19)20(25)22-14-21(3,4)15-23(5)6/h7-10,16-17H,11-15H2,1-6H3,(H,22,25)/p+1/t16-,17+.
What are the key properties of [3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
[3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium has a molecular weight of 410.60 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium is sourced from PubChem (CID 9084052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).