4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide

C22H31N3O4S2 — CID 164611051

IUPAC4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(CN2CCS(=O)(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIInChI=1S/C22H31N3O4S2/c1-22(2,3)20-8-4-19(5-9-20)16-24-14-15-30(26,27)25(17-24)13-12-18-6-10-21(11-7-18)31(23,28)29/h4-11H,12-17H2,1-3H3,(H2,23,28,29)
InChIKeyJSPCHURBYBJNPX-UHFFFAOYSA-N
MW465.64 g/mol
LogP2.28
Rot. Bonds6

About 4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide

4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide (PubChem CID 164611051) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
PubChem CID164611051
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC Name4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(CN2CCS(=O)(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIInChI=1S/C22H31N3O4S2/c1-22(2,3)20-8-4-19(5-9-20)16-24-14-15-30(26,27)25(17-24)13-12-18-6-10-21(11-7-18)31(23,28)29/h4-11H,12-17H2,1-3H3,(H2,23,28,29)
InChIKeyJSPCHURBYBJNPX-UHFFFAOYSA-N
XLogP2.28
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide (CID 164611051) is 4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide is CC(C)(C)c1ccc(CN2CCS(=O)(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)cc1.
What is the InChIKey of 4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The InChIKey is JSPCHURBYBJNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-22(2,3)20-8-4-19(5-9-20)16-24-14-15-30(26,27)25(17-24)13-12-18-6-10-21(11-7-18)31(23,28)29/h4-11H,12-17H2,1-3H3,(H2,23,28,29).
What are the key properties of 4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide has a molecular weight of 465.64 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 164611051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).