(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine

C21H27N3O4S — CID 24812720

IUPAC(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
InChIKeySOFGQQQVQZQJFS-MRXNPFEDSA-N
MW417.53 g/mol
LogP3.79
Rot. Bonds4

About (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine

(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine (PubChem CID 24812720) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine
PubChem CID24812720
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
InChIKeySOFGQQQVQZQJFS-MRXNPFEDSA-N
XLogP3.79
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine?
The IUPAC name of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine (CID 24812720) is (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine?
The canonical SMILES for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine is C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine?
The InChIKey is SOFGQQQVQZQJFS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1.
What are the key properties of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine?
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine has a molecular weight of 417.53 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 24812720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).