[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C19H21BrN2O3S2 — CID 4816909

IUPAC[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H21BrN2O3S2/c20-15-5-7-16(8-6-15)27(24,25)22-11-9-21(10-12-22)19(23)18-13-14-3-1-2-4-17(14)26-18/h5-8,13H,1-4,9-12H2
InChIKeyJPEJSRGGMPPNRB-UHFFFAOYSA-N
MW469.43 g/mol
LogP3.54
Rot. Bonds3

About [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 4816909) has the molecular formula C19H21BrN2O3S2 and a molecular weight of 469.43 g/mol. Its IUPAC name is [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID4816909
Molecular FormulaC19H21BrN2O3S2
Molecular Weight469.43 g/mol
Exact Mass468.02
IUPAC Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H21BrN2O3S2/c20-15-5-7-16(8-6-15)27(24,25)22-11-9-21(10-12-22)19(23)18-13-14-3-1-2-4-17(14)26-18/h5-8,13H,1-4,9-12H2
InChIKeyJPEJSRGGMPPNRB-UHFFFAOYSA-N
XLogP3.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 2453813
3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 56832463
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 26418653
[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
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 9150987
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
[4-(benzenesulfonyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 9368666
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 41362332
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3292560
N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684358

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 4816909) is [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is JPEJSRGGMPPNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S2/c20-15-5-7-16(8-6-15)27(24,25)22-11-9-21(10-12-22)19(23)18-13-14-3-1-2-4-17(14)26-18/h5-8,13H,1-4,9-12H2.
What are the key properties of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 469.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 4816909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).