6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one

C24H29N3O4S2 — CID 20902929

IUPAC6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCN(Cc4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C24H29N3O4S2/c1-2-21-24(29)25-20-16-19(8-9-22(20)32-21)33(30,31)15-10-23(28)27-13-11-26(12-14-27)17-18-6-4-3-5-7-18/h3-9,16,21H,2,10-15,17H2,1H3,(H,25,29)
InChIKeyNSCIEXSKMZVQEB-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.02
Rot. Bonds7

About 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one

6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one (PubChem CID 20902929) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
PubChem CID20902929
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCN(Cc4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C24H29N3O4S2/c1-2-21-24(29)25-20-16-19(8-9-22(20)32-21)33(30,31)15-10-23(28)27-13-11-26(12-14-27)17-18-6-4-3-5-7-18/h3-9,16,21H,2,10-15,17H2,1H3,(H,25,29)
InChIKeyNSCIEXSKMZVQEB-UHFFFAOYSA-N
XLogP3.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

2-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 20902969
6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 20902901
N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide
CID 20902894
N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902885
N-(3-chlorophenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902878
N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902930
1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one
CID 6625811
(2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9106052
3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9106081
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-fluorophenyl)propanamide
CID 20902898
N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902890
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide
CID 20902876

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one (CID 20902929) is 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one is CCC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCN(Cc4ccccc4)CC3)cc2NC1=O.
What is the InChIKey of 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The InChIKey is NSCIEXSKMZVQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-2-21-24(29)25-20-16-19(8-9-22(20)32-21)33(30,31)15-10-23(28)27-13-11-26(12-14-27)17-18-6-4-3-5-7-18/h3-9,16,21H,2,10-15,17H2,1H3,(H,25,29).
What are the key properties of 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one has a molecular weight of 487.65 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 20902929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).