1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine

C19H21FN2O5S — CID 6491446

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1F
InChIInChI=1S/C19H21FN2O5S/c1-25-18-11-15(3-4-16(18)20)28(23,24)22-8-6-21(7-9-22)12-14-2-5-17-19(10-14)27-13-26-17/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyWNCHQZRAZALXAC-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.07
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine (PubChem CID 6491446) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
PubChem CID6491446
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1F
InChIInChI=1S/C19H21FN2O5S/c1-25-18-11-15(3-4-16(18)20)28(23,24)22-8-6-21(7-9-22)12-14-2-5-17-19(10-14)27-13-26-17/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyWNCHQZRAZALXAC-UHFFFAOYSA-N
XLogP2.07
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 43908177
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 78795718
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
CID 6499747
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 1088784
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4112416
1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 60523569
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1442166
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole
CID 22583473

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine (CID 6491446) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine is COc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1F.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine?
The InChIKey is WNCHQZRAZALXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-25-18-11-15(3-4-16(18)20)28(23,24)22-8-6-21(7-9-22)12-14-2-5-17-19(10-14)27-13-26-17/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine has a molecular weight of 408.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 6491446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).