(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C23H27N3O7S — CID 27019824

IUPAC(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESC=CCc1cc(C(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O7S/c1-5-6-17-13-18(14-20(32-3)22(17)33-4)23(27)24-9-11-25(12-10-24)34(30,31)21-15-19(26(28)29)8-7-16(21)2/h5,7-8,13-15H,1,6,9-12H2,2-4H3
InChIKeySXEQCHFYBANBHX-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.80
Rot. Bonds8

About (3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 27019824) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is (3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID27019824
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESC=CCc1cc(C(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O7S/c1-5-6-17-13-18(14-20(32-3)22(17)33-4)23(27)24-9-11-25(12-10-24)34(30,31)21-15-19(26(28)29)8-7-16(21)2/h5,7-8,13-15H,1,6,9-12H2,2-4H3
InChIKeySXEQCHFYBANBHX-UHFFFAOYSA-N
XLogP2.80
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26868415
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 55684944
2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55341606
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
(Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
CID 60553933
(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378
1-[4-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27009194
1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 27019824) is (3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone is C=CCc1cc(C(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc(OC)c1OC.
What is the InChIKey of (3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is SXEQCHFYBANBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-5-6-17-13-18(14-20(32-3)22(17)33-4)23(27)24-9-11-25(12-10-24)34(30,31)21-15-19(26(28)29)8-7-16(21)2/h5,7-8,13-15H,1,6,9-12H2,2-4H3.
What are the key properties of (3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 489.55 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 27019824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).