4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide

C18H23N3O4S2 — CID 164619120

IUPAC4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CN(Cc3ccccc3)CCS2(=O)=O)cc1
InChIInChI=1S/C18H23N3O4S2/c19-27(24,25)18-8-6-16(7-9-18)10-11-21-15-20(12-13-26(21,22)23)14-17-4-2-1-3-5-17/h1-9H,10-15H2,(H2,19,24,25)
InChIKeyKLWDASCCKLVLPW-UHFFFAOYSA-N
MW409.53 g/mol
LogP0.98
Rot. Bonds6

About 4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide

4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide (PubChem CID 164619120) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide
PubChem CID164619120
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CN(Cc3ccccc3)CCS2(=O)=O)cc1
InChIInChI=1S/C18H23N3O4S2/c19-27(24,25)18-8-6-16(7-9-18)10-11-21-15-20(12-13-26(21,22)23)14-17-4-2-1-3-5-17/h1-9H,10-15H2,(H2,19,24,25)
InChIKeyKLWDASCCKLVLPW-UHFFFAOYSA-N
XLogP0.98
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide (CID 164619120) is 4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2CN(Cc3ccccc3)CCS2(=O)=O)cc1.
What is the InChIKey of 4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide?
The InChIKey is KLWDASCCKLVLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c19-27(24,25)18-8-6-16(7-9-18)10-11-21-15-20(12-13-26(21,22)23)14-17-4-2-1-3-5-17/h1-9H,10-15H2,(H2,19,24,25).
What are the key properties of 4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide?
4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide has a molecular weight of 409.53 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 164619120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).