methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate

C9H12ClN3O4S2 — CID 61047456

IUPACmethyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cnc(Cl)s2)CC1
InChIInChI=1S/C9H12ClN3O4S2/c1-17-9(14)12-2-4-13(5-3-12)19(15,16)7-6-11-8(10)18-7/h6H,2-5H2,1H3
InChIKeyXJJVMEMHDZQOOZ-UHFFFAOYSA-N
MW325.80 g/mol
LogP0.87
Rot. Bonds2

About methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate

methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate (PubChem CID 61047456) has the molecular formula C9H12ClN3O4S2 and a molecular weight of 325.80 g/mol. Its IUPAC name is methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate
PubChem CID61047456
Molecular FormulaC9H12ClN3O4S2
Molecular Weight325.80 g/mol
Exact Mass325.00
IUPAC Namemethyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cnc(Cl)s2)CC1
InChIInChI=1S/C9H12ClN3O4S2/c1-17-9(14)12-2-4-13(5-3-12)19(15,16)7-6-11-8(10)18-7/h6H,2-5H2,1H3
InChIKeyXJJVMEMHDZQOOZ-UHFFFAOYSA-N
XLogP0.87
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3-thiazole
CID 61042545
N-[1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]-2-methoxyacetamide
CID 61045778
tert-butyl N-[1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]carbamate
CID 177057152
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane
CID 61419635
2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,3-thiazole
CID 43455811
2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-8-oxa-2-azaspiro[4.5]decane
CID 114279255
2-[4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 107216901
methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125849
(3S)-1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-3-ol
CID 107877932
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazin-2-one
CID 43427528
N-[1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-3-yl]methanesulfonamide
CID 61047427
1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-N-methylpiperidine-2-carboxamide
CID 61046496

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate (CID 61047456) is methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2cnc(Cl)s2)CC1.
What is the InChIKey of methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is XJJVMEMHDZQOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4S2/c1-17-9(14)12-2-4-13(5-3-12)19(15,16)7-6-11-8(10)18-7/h6H,2-5H2,1H3.
What are the key properties of methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate?
methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 325.80 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 61047456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).