2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide

C23H28FN3O4S — CID 18759871

IUPAC2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide
SMILESCOC1=CN(CCCN2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2cccc(OC)c21
InChIInChI=1S/C23H28FN3O4S/c1-30-20-5-3-6-22-23(20)21(31-2)17-27(32(22,28)29)12-4-11-25-13-15-26(16-14-25)19-9-7-18(24)8-10-19/h3,5-10,17H,4,11-16H2,1-2H3
InChIKeyYAKNGCDAYSKJID-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.00
Rot. Bonds7

About 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide (PubChem CID 18759871) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide
PubChem CID18759871
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide
SMILESCOC1=CN(CCCN2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2cccc(OC)c21
InChIInChI=1S/C23H28FN3O4S/c1-30-20-5-3-6-22-23(20)21(31-2)17-27(32(22,28)29)12-4-11-25-13-15-26(16-14-25)19-9-7-18(24)8-10-19/h3,5-10,17H,4,11-16H2,1-2H3
InChIKeyYAKNGCDAYSKJID-UHFFFAOYSA-N
XLogP3.00
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide with MolForge

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Related Compounds

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 18759878
4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol
CID 18759909
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-dimethoxybenzamide
CID 42266552
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine
CID 57207443
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-(125I)iodo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 10674202
4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol
CID 18759924
(NE)-N-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-ylidene]hydroxylamine
CID 22065891
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 42389503
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 109027353
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide
CID 87015722
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 11397459
(4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone
CID 18759943

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide (CID 18759871) is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide is COC1=CN(CCCN2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2cccc(OC)c21.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide?
The InChIKey is YAKNGCDAYSKJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-30-20-5-3-6-22-23(20)21(31-2)17-27(32(22,28)29)12-4-11-25-13-15-26(16-14-25)19-9-7-18(24)8-10-19/h3,5-10,17H,4,11-16H2,1-2H3.
What are the key properties of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide?
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide has a molecular weight of 461.56 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 18759871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).