[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone

C18H19BrN2O3S2 — CID 40782946

IUPAC[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCc2ccccc21
InChIInChI=1S/C18H19BrN2O3S2/c19-16-7-8-17(25-16)26(23,24)20-10-3-5-14(12-20)18(22)21-11-9-13-4-1-2-6-15(13)21/h1-2,4,6-8,14H,3,5,9-12H2/t14-/m0/s1
InChIKeyZOHWWERBPNSETL-AWEZNQCLSA-N
MW455.40 g/mol
LogP3.50
Rot. Bonds3

About [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone

[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 40782946) has the molecular formula C18H19BrN2O3S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID40782946
Molecular FormulaC18H19BrN2O3S2
Molecular Weight455.40 g/mol
Exact Mass454.00
IUPAC Name[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCc2ccccc21
InChIInChI=1S/C18H19BrN2O3S2/c19-16-7-8-17(25-16)26(23,24)20-10-3-5-14(12-20)18(22)21-11-9-13-4-1-2-6-15(13)21/h1-2,4,6-8,14H,3,5,9-12H2/t14-/m0/s1
InChIKeyZOHWWERBPNSETL-AWEZNQCLSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 41123423
[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 39894254
2,3-dihydroindol-1-yl-[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1445023
2,3-dihydroindol-1-yl-(1-morpholin-4-ylsulfonylpiperidin-3-yl)methanone
CID 22552708
2,3-dihydroindol-1-yl-[(3S)-1-propylsulfonylpiperidin-3-yl]methanone
CID 51943375
(1-butylsulfonylpiperidin-3-yl)-(2,3-dihydroindol-1-yl)methanone
CID 6472541
[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 30329086
(1-cyclopropylsulfonylazetidin-3-yl)-(2,3-dihydroindol-1-yl)methanone
CID 90513387
[(3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 25490243
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 46523848
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 78838767
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone (CID 40782946) is [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone is O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCc2ccccc21.
What is the InChIKey of [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is ZOHWWERBPNSETL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19BrN2O3S2/c19-16-7-8-17(25-16)26(23,24)20-10-3-5-14(12-20)18(22)21-11-9-13-4-1-2-6-15(13)21/h1-2,4,6-8,14H,3,5,9-12H2/t14-/m0/s1.
What are the key properties of [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 455.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 40782946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).