methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate

C12H14ClN3O6S — CID 59548944

IUPACmethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C12H14ClN3O6S/c1-22-12(17)14-4-6-15(7-5-14)23(20,21)11-8-9(16(18)19)2-3-10(11)13/h2-3,8H,4-7H2,1H3
InChIKeyFMDAXWDUBPPKPA-UHFFFAOYSA-N
MW363.78 g/mol
LogP1.32
Rot. Bonds3

About methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate

methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 59548944) has the molecular formula C12H14ClN3O6S and a molecular weight of 363.78 g/mol. Its IUPAC name is methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID59548944
Molecular FormulaC12H14ClN3O6S
Molecular Weight363.78 g/mol
Exact Mass363.03
IUPAC Namemethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C12H14ClN3O6S/c1-22-12(17)14-4-6-15(7-5-14)23(20,21)11-8-9(16(18)19)2-3-10(11)13/h2-3,8H,4-7H2,1H3
InChIKeyFMDAXWDUBPPKPA-UHFFFAOYSA-N
XLogP1.32
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride
CID 159735971
methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125849
1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2099812
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
1-(2-chloro-5-nitrophenyl)sulfonyl-N-cyclopentylpiperidine-4-carboxamide
CID 4798614
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate (CID 59548944) is methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is FMDAXWDUBPPKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O6S/c1-22-12(17)14-4-6-15(7-5-14)23(20,21)11-8-9(16(18)19)2-3-10(11)13/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate?
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 363.78 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 59548944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).