1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine

C21H27N3O4S — CID 17349688

IUPAC1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-21(2,3)18-6-4-17(5-7-18)16-22-12-14-23(15-13-22)29(27,28)20-10-8-19(9-11-20)24(25)26/h4-11H,12-16H2,1-3H3
InChIKeyMVUCVZFISJZSRP-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.40
Rot. Bonds5

About 1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine

1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 17349688) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID17349688
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-21(2,3)18-6-4-17(5-7-18)16-22-12-14-23(15-13-22)29(27,28)20-10-8-19(9-11-20)24(25)26/h4-11H,12-16H2,1-3H3
InChIKeyMVUCVZFISJZSRP-UHFFFAOYSA-N
XLogP3.40
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 126651868
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
CID 16618086
1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 167909863
1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 17349682
1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8771280
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1150334
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine (CID 17349688) is 1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine is CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is MVUCVZFISJZSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-21(2,3)18-6-4-17(5-7-18)16-22-12-14-23(15-13-22)29(27,28)20-10-8-19(9-11-20)24(25)26/h4-11H,12-16H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 417.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 17349688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).