[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone

C19H20ClN3O3S3 — CID 31306259

IUPAC[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone
SMILESCc1sc(-n2cccc2)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1C
InChIInChI=1S/C19H20ClN3O3S3/c1-13-14(2)27-19(22-7-3-4-8-22)17(13)18(24)21-9-11-23(12-10-21)29(25,26)16-6-5-15(20)28-16/h3-8H,9-12H2,1-2H3
InChIKeyLXSUSJXFRYXFHX-UHFFFAOYSA-N
MW470.04 g/mol
LogP4.02
Rot. Bonds4

About [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone

[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone (PubChem CID 31306259) has the molecular formula C19H20ClN3O3S3 and a molecular weight of 470.04 g/mol. Its IUPAC name is [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone
PubChem CID31306259
Molecular FormulaC19H20ClN3O3S3
Molecular Weight470.04 g/mol
Exact Mass469.04
IUPAC Name[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone
SMILESCc1sc(-n2cccc2)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1C
InChIInChI=1S/C19H20ClN3O3S3/c1-13-14(2)27-19(22-7-3-4-8-22)17(13)18(24)21-9-11-23(12-10-21)29(25,26)16-6-5-15(20)28-16/h3-8H,9-12H2,1-2H3
InChIKeyLXSUSJXFRYXFHX-UHFFFAOYSA-N
XLogP4.02
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805258
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 7944521
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684944
(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 27768652
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone
CID 2971243
[4-(aminomethyl)phenyl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 119268885
(2-chloro-4-fluorophenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 6470865
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 31137344
(2-anilinophenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 27768627
N-[4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]benzamide
CID 46564070
6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 27768794
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78773434

Frequently Asked Questions

What is the IUPAC name of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone?
The IUPAC name of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone (CID 31306259) is [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone.
What is the SMILES notation for [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone?
The canonical SMILES for [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone is Cc1sc(-n2cccc2)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1C.
What is the InChIKey of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone?
The InChIKey is LXSUSJXFRYXFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S3/c1-13-14(2)27-19(22-7-3-4-8-22)17(13)18(24)21-9-11-23(12-10-21)29(25,26)16-6-5-15(20)28-16/h3-8H,9-12H2,1-2H3.
What are the key properties of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone?
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone has a molecular weight of 470.04 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone is sourced from PubChem (CID 31306259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).