1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine

C22H29N3O4S — CID 23648666

IUPAC1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2(C)C)cc1
InChIInChI=1S/C22H29N3O4S/c1-21(2,3)17-6-12-20(13-7-17)30(28,29)24-15-14-23(16-22(24,4)5)18-8-10-19(11-9-18)25(26)27/h6-13H,14-16H2,1-5H3
InChIKeyJCQLQRHDBAJDQP-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.18
Rot. Bonds4

About 1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine

1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine (PubChem CID 23648666) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine
PubChem CID23648666
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2(C)C)cc1
InChIInChI=1S/C22H29N3O4S/c1-21(2,3)17-6-12-20(13-7-17)30(28,29)24-15-14-23(16-22(24,4)5)18-8-10-19(11-9-18)25(26)27/h6-13H,14-16H2,1-5H3
InChIKeyJCQLQRHDBAJDQP-UHFFFAOYSA-N
XLogP4.18
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.18
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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Related Compounds

1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670361
(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol
CID 23648604
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 156698192
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 2942834
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide
CID 110620109

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine (CID 23648666) is 1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine?
The InChIKey is JCQLQRHDBAJDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-21(2,3)17-6-12-20(13-7-17)30(28,29)24-15-14-23(16-22(24,4)5)18-8-10-19(11-9-18)25(26)27/h6-13H,14-16H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine?
1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine has a molecular weight of 431.56 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 23648666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).