1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile

C21H25N5O5S — CID 167909863

IUPAC1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cn3cc([N+](=O)[O-])cc(C#N)c3=O)CC2)cc1
InChIInChI=1S/C21H25N5O5S/c1-21(2,3)17-4-6-19(7-5-17)32(30,31)25-10-8-23(9-11-25)15-24-14-18(26(28)29)12-16(13-22)20(24)27/h4-7,12,14H,8-11,15H2,1-3H3
InChIKeyCRHGBKQKAJHCPC-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.89
Rot. Bonds5

About 1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 167909863) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID167909863
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cn3cc([N+](=O)[O-])cc(C#N)c3=O)CC2)cc1
InChIInChI=1S/C21H25N5O5S/c1-21(2,3)17-4-6-19(7-5-17)32(30,31)25-10-8-23(9-11-25)15-24-14-18(26(28)29)12-16(13-22)20(24)27/h4-7,12,14H,8-11,15H2,1-3H3
InChIKeyCRHGBKQKAJHCPC-UHFFFAOYSA-N
XLogP1.89
TPSA129.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 4122071
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 126651868
2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
CID 16618086
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 26440336
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 167909863) is 1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cn3cc([N+](=O)[O-])cc(C#N)c3=O)CC2)cc1.
What is the InChIKey of 1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is CRHGBKQKAJHCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-21(2,3)17-4-6-19(7-5-17)32(30,31)25-10-8-23(9-11-25)15-24-14-18(26(28)29)12-16(13-22)20(24)27/h4-7,12,14H,8-11,15H2,1-3H3.
What are the key properties of 1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 459.53 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 167909863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).