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

C18H22ClN3O4S2 — CID 164619824

IUPAC4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(Cl)cc3)CCS2(=O)=O)cc1
InChIInChI=1S/C18H22ClN3O4S2/c19-17-5-1-16(2-6-17)13-21-11-12-27(23,24)22(14-21)10-9-15-3-7-18(8-4-15)28(20,25)26/h1-8H,9-14H2,(H2,20,25,26)
InChIKeyZPOPHAPOVHGRIK-UHFFFAOYSA-N
MW443.98 g/mol
LogP1.63
Rot. Bonds6

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

4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide (PubChem CID 164619824) has the molecular formula C18H22ClN3O4S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
PubChem CID164619824
Molecular FormulaC18H22ClN3O4S2
Molecular Weight443.98 g/mol
Exact Mass443.07
IUPAC Name4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(Cl)cc3)CCS2(=O)=O)cc1
InChIInChI=1S/C18H22ClN3O4S2/c19-17-5-1-16(2-6-17)13-21-11-12-27(23,24)22(14-21)10-9-15-3-7-18(8-4-15)28(20,25)26/h1-8H,9-14H2,(H2,20,25,26)
InChIKeyZPOPHAPOVHGRIK-UHFFFAOYSA-N
XLogP1.63
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzyl-4-((4-chlorophenyl)sulfonyl)piperazine
CID 985373
4-[2-[4-[(4-Methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 157010568
4-[2-[(4-Chlorophenyl)methylamino]ethyl]benzenesulfonamide
CID 4722330
1-(3-Chlorobenzyl)-4-(phenylsulfonyl)piperazine
CID 1364863
1-(2-Chlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 2169034
4-[({[(4-Chlorobenzyl)amino]carbonothioyl}amino)methyl]benzenesulfonamide
CID 2208056
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
N-(3-chlorobenzyl)-4-methyl-N-tosylpiperazine-1-carboxamide
CID 7388136
4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 9207918
4-[2-[4-[(4-Tert-butylphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 164611051
4-[2-[4-[(4-Fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 164611763
4-[2-[4-[(2,6-Difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 164615399

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide (CID 164619824) is 4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(Cl)cc3)CCS2(=O)=O)cc1.
What is the InChIKey of 4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The InChIKey is ZPOPHAPOVHGRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S2/c19-17-5-1-16(2-6-17)13-21-11-12-27(23,24)22(14-21)10-9-15-3-7-18(8-4-15)28(20,25)26/h1-8H,9-14H2,(H2,20,25,26).
What are the key properties of 4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
4-[2-[4-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide has a molecular weight of 443.98 g/mol, XLogP of 1.63, 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-chlorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 164619824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).