[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone

C20H24N4O6S — CID 55684944

IUPAC[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc(OC(C)C)nc2)CC1
InChIInChI=1S/C20H24N4O6S/c1-14(2)30-19-7-5-16(13-21-19)20(25)22-8-10-23(11-9-22)31(28,29)18-12-17(24(26)27)6-4-15(18)3/h4-7,12-14H,8-11H2,1-3H3
InChIKeySZPQYSSQXQFRKZ-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.23
Rot. Bonds6

About [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone

[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone (PubChem CID 55684944) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
PubChem CID55684944
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc(OC(C)C)nc2)CC1
InChIInChI=1S/C20H24N4O6S/c1-14(2)30-19-7-5-16(13-21-19)20(25)22-8-10-23(11-9-22)31(28,29)18-12-17(24(26)27)6-4-15(18)3/h4-7,12-14H,8-11H2,1-3H3
InChIKeySZPQYSSQXQFRKZ-UHFFFAOYSA-N
XLogP2.23
TPSA122.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26868415
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403268
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27019824
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride
CID 120558885
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone?
The IUPAC name of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone (CID 55684944) is [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone.
What is the SMILES notation for [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone?
The canonical SMILES for [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc(OC(C)C)nc2)CC1.
What is the InChIKey of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone?
The InChIKey is SZPQYSSQXQFRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-14(2)30-19-7-5-16(13-21-19)20(25)22-8-10-23(11-9-22)31(28,29)18-12-17(24(26)27)6-4-15(18)3/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone?
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone has a molecular weight of 448.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone is sourced from PubChem (CID 55684944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).