2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide

C22H28ClN3O4S2 — CID 39776177

IUPAC2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H28ClN3O4S2/c1-17-15-22(18(2)14-21(17)26-8-3-4-13-31(26,27)28)32(29,30)25-11-9-24(10-12-25)20-7-5-6-19(23)16-20/h5-7,14-16H,3-4,8-13H2,1-2H3
InChIKeyFTMCPQYDZBELNZ-UHFFFAOYSA-N
MW498.07 g/mol
LogP3.40
Rot. Bonds4

About 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide

2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide (PubChem CID 39776177) has the molecular formula C22H28ClN3O4S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide
PubChem CID39776177
Molecular FormulaC22H28ClN3O4S2
Molecular Weight498.07 g/mol
Exact Mass497.12
IUPAC Name2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H28ClN3O4S2/c1-17-15-22(18(2)14-21(17)26-8-3-4-13-31(26,27)28)32(29,30)25-11-9-24(10-12-25)20-7-5-6-19(23)16-20/h5-7,14-16H,3-4,8-13H2,1-2H3
InChIKeyFTMCPQYDZBELNZ-UHFFFAOYSA-N
XLogP3.40
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide 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

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide
CID 39776131
4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde
CID 39776053
1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 39776055
2-[4-(2,3-dihydroindol-1-ylsulfonyl)-2,5-dimethylphenyl]thiazinane 1,1-dioxide
CID 39776233
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
1-(3-chlorophenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 997461
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-1,2,3,9-tetrahydrocarbazol-4-one
CID 20945923
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548354
4-(1,1-dioxothiazinan-2-yl)-N-(3-methoxyphenyl)-2,5-dimethylbenzenesulfonamide
CID 39776296
1-(2,3-dichlorophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 27305897
1-(3-chlorophenyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 34117775
1-(3-chloro-2-methylphenyl)-4-(4,5-dichloro-2-methylphenyl)sulfonylpiperazine
CID 91670016

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide?
The IUPAC name of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide (CID 39776177) is 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide.
What is the SMILES notation for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide?
The canonical SMILES for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide is Cc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)cc1N1CCCCS1(=O)=O.
What is the InChIKey of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide?
The InChIKey is FTMCPQYDZBELNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S2/c1-17-15-22(18(2)14-21(17)26-8-3-4-13-31(26,27)28)32(29,30)25-11-9-24(10-12-25)20-7-5-6-19(23)16-20/h5-7,14-16H,3-4,8-13H2,1-2H3.
What are the key properties of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide?
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide has a molecular weight of 498.07 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide is sourced from PubChem (CID 39776177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).