tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate

C23H31ClN4O4S — CID 162434310

IUPACtert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)N(N)Cc1cccc(Cl)c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31ClN4O4S/c1-17-8-5-6-11-20(17)33(30,31)28(25)16-18-9-7-10-19(24)21(18)26-12-14-27(15-13-26)22(29)32-23(2,3)4/h5-11H,12-16,25H2,1-4H3
InChIKeyANTIZUANYKBKJU-UHFFFAOYSA-N
MW495.05 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate (PubChem CID 162434310) has the molecular formula C23H31ClN4O4S and a molecular weight of 495.05 g/mol. Its IUPAC name is tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate
PubChem CID162434310
Molecular FormulaC23H31ClN4O4S
Molecular Weight495.05 g/mol
Exact Mass494.18
IUPAC Nametert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)N(N)Cc1cccc(Cl)c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31ClN4O4S/c1-17-8-5-6-11-20(17)33(30,31)28(25)16-18-9-7-10-19(24)21(18)26-12-14-27(15-13-26)22(29)32-23(2,3)4/h5-11H,12-16,25H2,1-4H3
InChIKeyANTIZUANYKBKJU-UHFFFAOYSA-N
XLogP3.77
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate
CID 11611651
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-[(2,6-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647204
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine
CID 118064922
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-[(2,3-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31360992
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 24828966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate (CID 162434310) is tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate is Cc1ccccc1S(=O)(=O)N(N)Cc1cccc(Cl)c1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate?
The InChIKey is ANTIZUANYKBKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O4S/c1-17-8-5-6-11-20(17)33(30,31)28(25)16-18-9-7-10-19(24)21(18)26-12-14-27(15-13-26)22(29)32-23(2,3)4/h5-11H,12-16,25H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate has a molecular weight of 495.05 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162434310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).