2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide

C21H31N2O2S+ — CID 4754046

IUPAC2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NCc2cccc[nH+]2)c(C(C)C)c1
InChIInChI=1S/C21H30N2O2S/c1-14(2)17-11-19(15(3)4)21(20(12-17)16(5)6)26(24,25)23-13-18-9-7-8-10-22-18/h7-12,14-16,23H,13H2,1-6H3/p+1
InChIKeyGDTOGWDPMHLSOQ-UHFFFAOYSA-O
MW375.56 g/mol
LogP4.35
Rot. Bonds7

About 2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide

2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide (PubChem CID 4754046) has the molecular formula C21H31N2O2S+ and a molecular weight of 375.56 g/mol. Its IUPAC name is 2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide
PubChem CID4754046
Molecular FormulaC21H31N2O2S+
Molecular Weight375.56 g/mol
Exact Mass375.21
IUPAC Name2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NCc2cccc[nH+]2)c(C(C)C)c1
InChIInChI=1S/C21H30N2O2S/c1-14(2)17-11-19(15(3)4)21(20(12-17)16(5)6)26(24,25)23-13-18-9-7-8-10-22-18/h7-12,14-16,23H,13H2,1-6H3/p+1
InChIKeyGDTOGWDPMHLSOQ-UHFFFAOYSA-O
XLogP4.35
TPSA60.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3407313
N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90201914
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
N-methylmethanesulfonamide;N-methyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 123143002
2,4,6-tri(propan-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 121177958
N-(6-methyl-2-pyridinyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3407231
N-[(4-fluorophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 134927249
N-[(E,3S)-1-phenylpent-1-en-3-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11339354
N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 166439654
N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4294652
N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4677892
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide (CID 4754046) is 2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)NCc2cccc[nH+]2)c(C(C)C)c1.
What is the InChIKey of 2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide?
The InChIKey is GDTOGWDPMHLSOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N2O2S/c1-14(2)17-11-19(15(3)4)21(20(12-17)16(5)6)26(24,25)23-13-18-9-7-8-10-22-18/h7-12,14-16,23H,13H2,1-6H3/p+1.
What are the key properties of 2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide?
2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide has a molecular weight of 375.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 4754046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).