phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate

C17H21ClN2O3S2 — CID 39747300

IUPACphenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)(CCN1CCN(Cc2ccc(Cl)s2)CC1)Oc1ccccc1
InChIInChI=1S/C17H21ClN2O3S2/c18-17-7-6-16(24-17)14-20-10-8-19(9-11-20)12-13-25(21,22)23-15-4-2-1-3-5-15/h1-7H,8-14H2
InChIKeySOKDFOABCOOJTC-UHFFFAOYSA-N
MW400.95 g/mol
LogP2.93
Rot. Bonds7

About phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate

phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate (PubChem CID 39747300) has the molecular formula C17H21ClN2O3S2 and a molecular weight of 400.95 g/mol. Its IUPAC name is phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate
PubChem CID39747300
Molecular FormulaC17H21ClN2O3S2
Molecular Weight400.95 g/mol
Exact Mass400.07
IUPAC Namephenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)(CCN1CCN(Cc2ccc(Cl)s2)CC1)Oc1ccccc1
InChIInChI=1S/C17H21ClN2O3S2/c18-17-7-6-16(24-17)14-20-10-8-19(9-11-20)12-13-25(21,22)23-15-4-2-1-3-5-15/h1-7H,8-14H2
InChIKeySOKDFOABCOOJTC-UHFFFAOYSA-N
XLogP2.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-4-(2-methylsulfonylethyl)piperazine
CID 78792923
phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate
CID 47535018
phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate
CID 8528524
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane
CID 63388084
methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate
CID 113219646
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 31011197
1-(4-chlorophenyl)sulfonyl-4-[(5-chlorothiophen-2-yl)methyl]piperazine
CID 9301421
diphenyl ethane-1,2-disulfonate
CID 4219954
N-[(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 51624481
phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate
CID 18292590
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 27841515

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate (CID 39747300) is phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate is O=S(=O)(CCN1CCN(Cc2ccc(Cl)s2)CC1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate?
The InChIKey is SOKDFOABCOOJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S2/c18-17-7-6-16(24-17)14-20-10-8-19(9-11-20)12-13-25(21,22)23-15-4-2-1-3-5-15/h1-7H,8-14H2.
What are the key properties of phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate?
phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate has a molecular weight of 400.95 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 39747300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).