[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

C21H25BrClN3O3S2 — CID 15989615

IUPAC[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)CC1
InChIInChI=1S/C21H25BrClN3O3S2/c1-15-4-5-17(23)13-18(15)24-9-11-25(12-10-24)21(27)16-3-2-8-26(14-16)31(28,29)20-7-6-19(22)30-20/h4-7,13,16H,2-3,8-12,14H2,1H3
InChIKeyVAUNSPBRAQCGEZ-UHFFFAOYSA-N
MW546.94 g/mol
LogP4.22
Rot. Bonds4

About [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 15989615) has the molecular formula C21H25BrClN3O3S2 and a molecular weight of 546.94 g/mol. Its IUPAC name is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID15989615
Molecular FormulaC21H25BrClN3O3S2
Molecular Weight546.94 g/mol
Exact Mass545.02
IUPAC Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)CC1
InChIInChI=1S/C21H25BrClN3O3S2/c1-15-4-5-17(23)13-18(15)24-9-11-25(12-10-24)21(27)16-3-2-8-26(14-16)31(28,29)20-7-6-19(22)30-20/h4-7,13,16H,2-3,8-12,14H2,1H3
InChIKeyVAUNSPBRAQCGEZ-UHFFFAOYSA-N
XLogP4.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.94
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (CID 15989615) is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)CC1.
What is the InChIKey of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is VAUNSPBRAQCGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O3S2/c1-15-4-5-17(23)13-18(15)24-9-11-25(12-10-24)21(27)16-3-2-8-26(14-16)31(28,29)20-7-6-19(22)30-20/h4-7,13,16H,2-3,8-12,14H2,1H3.
What are the key properties of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 546.94 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 15989615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).