benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride

C12H15ClN2O4S — CID 18328922

IUPACbenzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride
SMILESO=C(OCc1ccccc1)N1CC[N+](=S(=O)=O)CC1.[Cl-]
InChIInChI=1S/C12H15N2O4S.ClH/c15-12(18-10-11-4-2-1-3-5-11)13-6-8-14(9-7-13)19(16)17;/h1-5H,6-10H2;1H/q+1;/p-1
InChIKeyYPZUCJBUAFXPNJ-UHFFFAOYSA-M
MW318.78 g/mol
LogP-2.28
Rot. Bonds2

About benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride

benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride (PubChem CID 18328922) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride.

Molecular Properties

Compound Namebenzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride
PubChem CID18328922
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Namebenzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride
SMILESO=C(OCc1ccccc1)N1CC[N+](=S(=O)=O)CC1.[Cl-]
InChIInChI=1S/C12H15N2O4S.ClH/c15-12(18-10-11-4-2-1-3-5-11)13-6-8-14(9-7-13)19(16)17;/h1-5H,6-10H2;1H/q+1;/p-1
InChIKeyYPZUCJBUAFXPNJ-UHFFFAOYSA-M
XLogP-2.28
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 5-2.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl piperidine-1-carboxylate
CID 158057698
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
1-phenylmethoxycarbonylpiperidine-4-sulfinate
CID 68893501
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
CID 87851629
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-propanethioylpiperazine-1-carboxylate
CID 123985918
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142

Frequently Asked Questions

What is the IUPAC name of benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride?
The IUPAC name of benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride (CID 18328922) is benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride.
What is the SMILES notation for benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride?
The canonical SMILES for benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride is O=C(OCc1ccccc1)N1CC[N+](=S(=O)=O)CC1.[Cl-].
What is the InChIKey of benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride?
The InChIKey is YPZUCJBUAFXPNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N2O4S.ClH/c15-12(18-10-11-4-2-1-3-5-11)13-6-8-14(9-7-13)19(16)17;/h1-5H,6-10H2;1H/q+1;/p-1.
What are the key properties of benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride?
benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride has a molecular weight of 318.78 g/mol, XLogP of -2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride is sourced from PubChem (CID 18328922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).