methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate

C18H19ClN2O6S2 — CID 51052816

IUPACmethyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate
SMILESCOC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19ClN2O6S2/c1-25-18(22)17-15(9-16(19)28-17)29(23,24)21-6-4-20(5-7-21)10-12-2-3-13-14(8-12)27-11-26-13/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyAGRVTPFQUMXDNI-UHFFFAOYSA-N
MW458.95 g/mol
LogP2.42
Rot. Bonds5

About methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate

methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate (PubChem CID 51052816) has the molecular formula C18H19ClN2O6S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate
PubChem CID51052816
Molecular FormulaC18H19ClN2O6S2
Molecular Weight458.95 g/mol
Exact Mass458.04
IUPAC Namemethyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate
SMILESCOC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19ClN2O6S2/c1-25-18(22)17-15(9-16(19)28-17)29(23,24)21-6-4-20(5-7-21)10-12-2-3-13-14(8-12)27-11-26-13/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyAGRVTPFQUMXDNI-UHFFFAOYSA-N
XLogP2.42
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 1088784
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
CID 6499747
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
CID 57430503
ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 20938529
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide
CID 6616832
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-chloro-N,N-dimethylbenzenesulfonamide
CID 2427761
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201973

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate (CID 51052816) is methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate is COC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate?
The InChIKey is AGRVTPFQUMXDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6S2/c1-25-18(22)17-15(9-16(19)28-17)29(23,24)21-6-4-20(5-7-21)10-12-2-3-13-14(8-12)27-11-26-13/h2-3,8-9H,4-7,10-11H2,1H3.
What are the key properties of methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate?
methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate has a molecular weight of 458.95 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 51052816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).