1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine

C16H19N3O5S2 — CID 133424017

IUPAC1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
SMILESCOc1ccc(N2CCN(c3sc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C16H19N3O5S2/c1-24-13-5-3-12(4-6-13)17-7-9-18(10-8-17)16-14(19(20)21)11-15(25-16)26(2,22)23/h3-6,11H,7-10H2,1-2H3
InChIKeyQURYEVQKAKDKOH-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.39
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine

1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine (PubChem CID 133424017) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
PubChem CID133424017
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC Name1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
SMILESCOc1ccc(N2CCN(c3sc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C16H19N3O5S2/c1-24-13-5-3-12(4-6-13)17-7-9-18(10-8-17)16-14(19(20)21)11-15(25-16)26(2,22)23/h3-6,11H,7-10H2,1-2H3
InChIKeyQURYEVQKAKDKOH-UHFFFAOYSA-N
XLogP2.39
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine
CID 133440475
(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol
CID 75397596
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 133441527
[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 133424283
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
CID 132593818
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 133298013
1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine
CID 4782582
1-(3-nitro-5-piperidin-1-ylsulfonylthiophen-2-yl)piperidine
CID 18445941
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 31758345

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine (CID 133424017) is 1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine is COc1ccc(N2CCN(c3sc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine?
The InChIKey is QURYEVQKAKDKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-24-13-5-3-12(4-6-13)17-7-9-18(10-8-17)16-14(19(20)21)11-15(25-16)26(2,22)23/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine?
1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine has a molecular weight of 397.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine is sourced from PubChem (CID 133424017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).