2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide

C29H45N3O4S2 — CID 70574893

IUPAC2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)CC2CNCC(CC(C)NS(=O)(=O)c3c(C)cc(C)cc3C)C2)c(C)c1
InChIInChI=1S/C29H45N3O4S2/c1-18-9-20(3)28(21(4)10-18)37(33,34)31-24(7)13-26-15-27(17-30-16-26)14-25(8)32-38(35,36)29-22(5)11-19(2)12-23(29)6/h9-12,24-27,30-32H,13-17H2,1-8H3
InChIKeyOJCDRXLTNPUHFK-UHFFFAOYSA-N
MW563.83 g/mol
LogP4.58
Rot. Bonds10

About 2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide

2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide (PubChem CID 70574893) has the molecular formula C29H45N3O4S2 and a molecular weight of 563.83 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide
PubChem CID70574893
Molecular FormulaC29H45N3O4S2
Molecular Weight563.83 g/mol
Exact Mass563.29
IUPAC Name2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)CC2CNCC(CC(C)NS(=O)(=O)c3c(C)cc(C)cc3C)C2)c(C)c1
InChIInChI=1S/C29H45N3O4S2/c1-18-9-20(3)28(21(4)10-18)37(33,34)31-24(7)13-26-15-27(17-30-16-26)14-25(8)32-38(35,36)29-22(5)11-19(2)12-23(29)6/h9-12,24-27,30-32H,13-17H2,1-8H3
InChIKeyOJCDRXLTNPUHFK-UHFFFAOYSA-N
XLogP4.58
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.83
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668986
N-[(2R)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668985
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996
[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate
CID 86629199
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
[2-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-3,5-dimethylphenyl]-oxoazanium
CID 143751190
3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine
CID 117036538
4-fluoro-2,6-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107326702
2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 3700148
N-(piperidin-3-ylmethyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide;hydrochloride
CID 119461187
2,4,6-trimethyl-N-[(E)-3-methylbut-1-enyl]benzenesulfonamide
CID 23240622
2,4,6-trimethyl-N-[4-[[4-[(2,4,6-trimethylphenyl)sulfonylamino]cyclohexyl]methyl]cyclohexyl]benzenesulfonamide
CID 46192720

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide (CID 70574893) is 2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(C)CC2CNCC(CC(C)NS(=O)(=O)c3c(C)cc(C)cc3C)C2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide?
The InChIKey is OJCDRXLTNPUHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O4S2/c1-18-9-20(3)28(21(4)10-18)37(33,34)31-24(7)13-26-15-27(17-30-16-26)14-25(8)32-38(35,36)29-22(5)11-19(2)12-23(29)6/h9-12,24-27,30-32H,13-17H2,1-8H3.
What are the key properties of 2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide has a molecular weight of 563.83 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 70574893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).