4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate

C17H23ClN2O5S — CID 24993992

IUPAC4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
SMILESCc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C17H23N2O2S.ClO3/c1-12(2)17-10-13(3)9-14(4)19(17)11-15-5-7-16(8-6-15)22(18,20)21;2-1(3)4/h5-10,12H,11H2,1-4H3,(H2,18,20,21);/q+1;-1
InChIKeyHDBKIIIKRUGHAE-UHFFFAOYSA-N
MW402.90 g/mol
LogP-1.16
Rot. Bonds4

About 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate

4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate (PubChem CID 24993992) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate.

Molecular Properties

Compound Name4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
PubChem CID24993992
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Name4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
SMILESCc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C17H23N2O2S.ClO3/c1-12(2)17-10-13(3)9-14(4)19(17)11-15-5-7-16(8-6-15)22(18,20)21;2-1(3)4/h5-10,12H,11H2,1-4H3,(H2,18,20,21);/q+1;-1
InChIKeyHDBKIIIKRUGHAE-UHFFFAOYSA-N
XLogP-1.16
TPSA133.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide chlorate
CID 24993993
4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 10764510
4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate
CID 10577600
4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide
CID 10716241
4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate
CID 24995233
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
CID 24994606
4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate
CID 24993673
4-[[(3,5-dimethylphenyl)methylamino]methyl]benzenesulfonamide
CID 60686955
4-[(3R)-3-aminobutyl]benzenesulfonamide
CID 54189732
(4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate
CID 10698231
bis(4-methylbenzenesulfonamide);selane
CID 173300479
methane;4-methylbenzenesulfonamide
CID 66673954

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate?
The IUPAC name of 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate (CID 24993992) is 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate.
What is the SMILES notation for 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate?
The canonical SMILES for 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate is Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+2]([O-])[O-].
What is the InChIKey of 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate?
The InChIKey is HDBKIIIKRUGHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N2O2S.ClO3/c1-12(2)17-10-13(3)9-14(4)19(17)11-15-5-7-16(8-6-15)22(18,20)21;2-1(3)4/h5-10,12H,11H2,1-4H3,(H2,18,20,21);/q+1;-1.
What are the key properties of 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate?
4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate has a molecular weight of 402.90 g/mol, XLogP of -1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate is sourced from PubChem (CID 24993992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).