1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone

C19H21N3O6S — CID 31758345

IUPAC1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O6S/c1-14(23)15-3-5-16(6-4-15)20-9-11-21(12-10-20)29(26,27)19-8-7-17(28-2)13-18(19)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyRCKMEBGHKAURDM-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.32
Rot. Bonds6

About 1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone

1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone (PubChem CID 31758345) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
PubChem CID31758345
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O6S/c1-14(23)15-3-5-16(6-4-15)20-9-11-21(12-10-20)29(26,27)19-8-7-17(28-2)13-18(19)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyRCKMEBGHKAURDM-UHFFFAOYSA-N
XLogP2.32
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.32
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-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55571141
1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 31066314
4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane
CID 71941403
1-(4-methoxy-2-nitrophenyl)sulfonylazetidin-3-amine
CID 65244885
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N-hydroxybenzamide
CID 58845026
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one
CID 99786942
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-3-amine
CID 28540026
N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide
CID 30826060
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
CID 132593818
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718587

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone (CID 31758345) is 1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone is COc1ccc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
The InChIKey is RCKMEBGHKAURDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-14(23)15-3-5-16(6-4-15)20-9-11-21(12-10-20)29(26,27)19-8-7-17(28-2)13-18(19)22(24)25/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone has a molecular weight of 419.46 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 31758345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).