[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone

C18H19BrN2O3S2 — CID 2453813

IUPAC[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCC2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H19BrN2O3S2/c19-14-4-2-5-15(12-14)26(23,24)21-9-7-20(8-10-21)18(22)17-11-13-3-1-6-16(13)25-17/h2,4-5,11-12H,1,3,6-10H2
InChIKeyAKOPQVYAPMEMAX-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.15
Rot. Bonds3

About [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone

[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone (PubChem CID 2453813) has the molecular formula C18H19BrN2O3S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
PubChem CID2453813
Molecular FormulaC18H19BrN2O3S2
Molecular Weight455.40 g/mol
Exact Mass454.00
IUPAC Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCC2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H19BrN2O3S2/c19-14-4-2-5-15(12-14)26(23,24)21-9-7-20(8-10-21)18(22)17-11-13-3-1-6-16(13)25-17/h2,4-5,11-12H,1,3,6-10H2
InChIKeyAKOPQVYAPMEMAX-UHFFFAOYSA-N
XLogP3.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 4816909
3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 56832463
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 26559292
[4-(benzenesulfonyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 9368666
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 27829290
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 26418653
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3292560
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 18292010
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
The IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone (CID 2453813) is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone.
What is the SMILES notation for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
The canonical SMILES for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone is O=C(c1cc2c(s1)CCC2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
The InChIKey is AKOPQVYAPMEMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S2/c19-14-4-2-5-15(12-14)26(23,24)21-9-7-20(8-10-21)18(22)17-11-13-3-1-6-16(13)25-17/h2,4-5,11-12H,1,3,6-10H2.
What are the key properties of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone has a molecular weight of 455.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 2453813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).