4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide

C21H22ClN2O4S2+ — CID 143141230

IUPAC4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2S(=O)(=O)c2cc[nH+]cc2)cc1
InChIInChI=1S/C21H21ClN2O4S2/c1-21(2,3)15-4-7-18(8-5-15)30(27,28)24-19-9-6-16(22)14-20(19)29(25,26)17-10-12-23-13-11-17/h4-14,24H,1-3H3/p+1
InChIKeyUOAPKZZQUQWXFI-UHFFFAOYSA-O
MW466.00 g/mol
LogP4.09
Rot. Bonds5

About 4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide

4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 143141230) has the molecular formula C21H22ClN2O4S2+ and a molecular weight of 466.00 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide
PubChem CID143141230
Molecular FormulaC21H22ClN2O4S2+
Molecular Weight466.00 g/mol
Exact Mass465.07
IUPAC Name4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2S(=O)(=O)c2cc[nH+]cc2)cc1
InChIInChI=1S/C21H21ClN2O4S2/c1-21(2,3)15-4-7-18(8-5-15)30(27,28)24-19-9-6-16(22)14-20(19)29(25,26)17-10-12-23-13-11-17/h4-14,24H,1-3H3/p+1
InChIKeyUOAPKZZQUQWXFI-UHFFFAOYSA-O
XLogP4.09
TPSA94.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
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4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline
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N-(5-tert-butyl-2-methoxyphenyl)-4-chlorobenzenesulfonamide
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CID 88909110
CID 88909110
4-tert-butyl-N-[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]benzenesulfonamide
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2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 177311382
4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
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4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
CID 143780453
4-tert-butyl-N-[4-chloro-2-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 90309898
4-tert-butyl-N-(5-chloro-2-ethyl-3-pyridinyl)benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide (CID 143141230) is 4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2S(=O)(=O)c2cc[nH+]cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is UOAPKZZQUQWXFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClN2O4S2/c1-21(2,3)15-4-7-18(8-5-15)30(27,28)24-19-9-6-16(22)14-20(19)29(25,26)17-10-12-23-13-11-17/h4-14,24H,1-3H3/p+1.
What are the key properties of 4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide?
4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 466.00 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 143141230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).