[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

C15H15N3O5S2 — CID 7535276

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H15N3O5S2/c19-15(13-6-7-14(24-13)18(20)21)16-8-10-17(11-9-16)25(22,23)12-4-2-1-3-5-12/h1-7H,8-11H2
InChIKeyKKCBQWKLNOKWSM-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.80
Rot. Bonds4

About [4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 7535276) has the molecular formula C15H15N3O5S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID7535276
Molecular FormulaC15H15N3O5S2
Molecular Weight381.44 g/mol
Exact Mass381.05
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H15N3O5S2/c19-15(13-6-7-14(24-13)18(20)21)16-8-10-17(11-9-16)25(22,23)12-4-2-1-3-5-12/h1-7H,8-11H2
InChIKeyKKCBQWKLNOKWSM-UHFFFAOYSA-N
XLogP1.80
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26554394
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
[4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 3986504
(5-chlorothiophen-2-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 7921522
5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 4791478
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 26559292
6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 166237583
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 7535276) is [4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is KKCBQWKLNOKWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S2/c19-15(13-6-7-14(24-13)18(20)21)16-8-10-17(11-9-16)25(22,23)12-4-2-1-3-5-12/h1-7H,8-11H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 381.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 7535276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).