4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine

C24H32N4O4S3 — CID 123588366

IUPAC4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESC=CS(=O)(=O)N1CCSc2ccc(NCCCN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc21
InChIInChI=1S/C24H32N4O4S3/c1-3-34(29,30)28-17-18-33-24-10-7-21(19-23(24)28)25-11-4-12-26-13-15-27(16-14-26)35(31,32)22-8-5-20(2)6-9-22/h3,5-10,19,25H,1,4,11-18H2,2H3
InChIKeyLJTZDJGSLOSDSD-UHFFFAOYSA-N
MW536.75 g/mol
LogP3.19
Rot. Bonds9

About 4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine

4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine (PubChem CID 123588366) has the molecular formula C24H32N4O4S3 and a molecular weight of 536.75 g/mol. Its IUPAC name is 4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine.

Molecular Properties

Compound Name4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine
PubChem CID123588366
Molecular FormulaC24H32N4O4S3
Molecular Weight536.75 g/mol
Exact Mass536.16
IUPAC Name4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESC=CS(=O)(=O)N1CCSc2ccc(NCCCN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc21
InChIInChI=1S/C24H32N4O4S3/c1-3-34(29,30)28-17-18-33-24-10-7-21(19-23(24)28)25-11-4-12-26-13-15-27(16-14-26)35(31,32)22-8-5-20(2)6-9-22/h3,5-10,19,25H,1,4,11-18H2,2H3
InChIKeyLJTZDJGSLOSDSD-UHFFFAOYSA-N
XLogP3.19
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 71576848
1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine
CID 71192302
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8691903
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
2-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 29196399
1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 110290651
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
2-ethyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]butanamide
CID 18571803
3,4-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 20933689
2,6-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571824
4-(4-methylpiperazin-1-yl)sulfonyl-N-propylaniline
CID 62148455

Frequently Asked Questions

What is the IUPAC name of 4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The IUPAC name of 4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine (CID 123588366) is 4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine.
What is the SMILES notation for 4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The canonical SMILES for 4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine is C=CS(=O)(=O)N1CCSc2ccc(NCCCN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc21.
What is the InChIKey of 4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The InChIKey is LJTZDJGSLOSDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S3/c1-3-34(29,30)28-17-18-33-24-10-7-21(19-23(24)28)25-11-4-12-26-13-15-27(16-14-26)35(31,32)22-8-5-20(2)6-9-22/h3,5-10,19,25H,1,4,11-18H2,2H3.
What are the key properties of 4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine has a molecular weight of 536.75 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine is sourced from PubChem (CID 123588366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).