tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride

C21H23Cl3N4O10S2 — CID 159735971

IUPACtert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C15H20ClN3O6S.C6H3Cl2NO4S/c1-15(2,3)25-14(20)17-6-8-18(9-7-17)26(23,24)13-10-11(19(21)22)4-5-12(13)16;7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h4-5,10H,6-9H2,1-3H3;1-3H
InChIKeyNBVQVGYGUVZFCK-UHFFFAOYSA-N
MW661.93 g/mol
LogP4.67
Rot. Bonds5

About tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride

tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride (PubChem CID 159735971) has the molecular formula C21H23Cl3N4O10S2 and a molecular weight of 661.93 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride
PubChem CID159735971
Molecular FormulaC21H23Cl3N4O10S2
Molecular Weight661.93 g/mol
Exact Mass659.99
IUPAC Nametert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C15H20ClN3O6S.C6H3Cl2NO4S/c1-15(2,3)25-14(20)17-6-8-18(9-7-17)26(23,24)13-10-11(19(21)22)4-5-12(13)16;7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h4-5,10H,6-9H2,1-3H3;1-3H
InChIKeyNBVQVGYGUVZFCK-UHFFFAOYSA-N
XLogP4.67
TPSA187.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.93
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride?
The IUPAC name of tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride (CID 159735971) is tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride?
The InChIKey is NBVQVGYGUVZFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O6S.C6H3Cl2NO4S/c1-15(2,3)25-14(20)17-6-8-18(9-7-17)26(23,24)13-10-11(19(21)22)4-5-12(13)16;7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h4-5,10H,6-9H2,1-3H3;1-3H.
What are the key properties of tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride?
tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride has a molecular weight of 661.93 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 159735971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).