(4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide

C22H24N2O2S — CID 2411470

IUPAC(4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide
SMILESCC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cc3cc[nH+]cc3)cc2)cc1
InChIInChI=1S/C22H23N2O2S/c1-22(2,3)19-6-10-21(11-7-19)27(25,26)24-20-8-4-17(5-9-20)16-18-12-14-23-15-13-18/h4-15H,16H2,1-3H3/q-1/p+1
InChIKeyAHJVVJAOSUSAHH-UHFFFAOYSA-O
MW380.51 g/mol
LogP4.78
Rot. Bonds5

About (4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide

(4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide (PubChem CID 2411470) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide.

Molecular Properties

Compound Name(4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide
PubChem CID2411470
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide
SMILESCC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cc3cc[nH+]cc3)cc2)cc1
InChIInChI=1S/C22H23N2O2S/c1-22(2,3)19-6-10-21(11-7-19)27(25,26)24-20-8-4-17(5-9-20)16-18-12-14-23-15-13-18/h4-15H,16H2,1-3H3/q-1/p+1
InChIKeyAHJVVJAOSUSAHH-UHFFFAOYSA-O
XLogP4.78
TPSA62.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide?
The IUPAC name of (4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide (CID 2411470) is (4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide.
What is the SMILES notation for (4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide?
The canonical SMILES for (4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide is CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cc3cc[nH+]cc3)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide?
The InChIKey is AHJVVJAOSUSAHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N2O2S/c1-22(2,3)19-6-10-21(11-7-19)27(25,26)24-20-8-4-17(5-9-20)16-18-12-14-23-15-13-18/h4-15H,16H2,1-3H3/q-1/p+1.
What are the key properties of (4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide?
(4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide has a molecular weight of 380.51 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)sulfonyl-[4-(pyridin-1-ium-4-ylmethyl)phenyl]azanide is sourced from PubChem (CID 2411470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).