2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone

C23H27N3O3S — CID 42959888

IUPAC2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC2CCCN2c2ccccc21
InChIInChI=1S/C23H27N3O3S/c27-23(26-17-19-7-6-16-25(19)21-8-2-3-9-22(21)26)18-10-12-20(13-11-18)30(28,29)24-14-4-1-5-15-24/h2-3,8-13,19H,1,4-7,14-17H2
InChIKeyMUMSTQAJDKZASF-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.49
Rot. Bonds3

About 2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone

2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 42959888) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID42959888
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC2CCCN2c2ccccc21
InChIInChI=1S/C23H27N3O3S/c27-23(26-17-19-7-6-16-25(19)21-8-2-3-9-22(21)26)18-10-12-20(13-11-18)30(28,29)24-14-4-1-5-15-24/h2-3,8-13,19H,1,4-7,14-17H2
InChIKeyMUMSTQAJDKZASF-UHFFFAOYSA-N
XLogP3.49
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(azepan-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 1158035
2,3-dihydroindol-1-yl-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 109061546
4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 16802704
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
(2-methyl-2,3-dihydroindol-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 3449994
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
[(2R)-2-methylpiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 8502455
N-[2-(azepan-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 22831307
N-(2-piperidin-1-ylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 7550938
(2R)-N-methyl-1-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydroindole-2-carboxamide
CID 41428990
3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 7092245

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of 2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone (CID 42959888) is 2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for 2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC2CCCN2c2ccccc21.
What is the InChIKey of 2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is MUMSTQAJDKZASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c27-23(26-17-19-7-6-16-25(19)21-8-2-3-9-22(21)26)18-10-12-20(13-11-18)30(28,29)24-14-4-1-5-15-24/h2-3,8-13,19H,1,4-7,14-17H2.
What are the key properties of 2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone?
2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 425.55 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl-(4-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 42959888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).