[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C19H17ClN4O3S2 — CID 53124684

IUPAC[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccc(Cl)cc2)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H17ClN4O3S2/c20-14-2-4-15(5-3-14)29(26,27)17-7-6-16(28-17)18(25)23-10-12-24(13-11-23)19-21-8-1-9-22-19/h1-9H,10-13H2
InChIKeyFICWSNQZQKPWOS-UHFFFAOYSA-N
MW448.96 g/mol
LogP2.99
Rot. Bonds4

About [5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 53124684) has the molecular formula C19H17ClN4O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is [5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID53124684
Molecular FormulaC19H17ClN4O3S2
Molecular Weight448.96 g/mol
Exact Mass448.04
IUPAC Name[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccc(Cl)cc2)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H17ClN4O3S2/c20-14-2-4-15(5-3-14)29(26,27)17-7-6-16(28-17)18(25)23-10-12-24(13-11-23)19-21-8-1-9-22-19/h1-9H,10-13H2
InChIKeyFICWSNQZQKPWOS-UHFFFAOYSA-N
XLogP2.99
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
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(2-chloro-6-fluorophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 53124684) is [5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(S(=O)(=O)c2ccc(Cl)cc2)s1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is FICWSNQZQKPWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S2/c20-14-2-4-15(5-3-14)29(26,27)17-7-6-16(28-17)18(25)23-10-12-24(13-11-23)19-21-8-1-9-22-19/h1-9H,10-13H2.
What are the key properties of [5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 448.96 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53124684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).