[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

C21H26ClN3O3S — CID 47025620

IUPAC[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)N3CCn4cccc4C3C)ccc2Cl)C1
InChIInChI=1S/C21H26ClN3O3S/c1-15-5-3-10-24(14-15)29(27,28)20-13-17(7-8-18(20)22)21(26)25-12-11-23-9-4-6-19(23)16(25)2/h4,6-9,13,15-16H,3,5,10-12,14H2,1-2H3
InChIKeyKSCNGRCDSWJTJF-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.78
Rot. Bonds3

About [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (PubChem CID 47025620) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
PubChem CID47025620
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)N3CCn4cccc4C3C)ccc2Cl)C1
InChIInChI=1S/C21H26ClN3O3S/c1-15-5-3-10-24(14-15)29(27,28)20-13-17(7-8-18(20)22)21(26)25-12-11-23-9-4-6-19(23)16(25)2/h4,6-9,13,15-16H,3,5,10-12,14H2,1-2H3
InChIKeyKSCNGRCDSWJTJF-UHFFFAOYSA-N
XLogP3.78
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone
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(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
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4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 40820715
4-chloro-N-methyl-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 26686490
2-[4-[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-N-cyclopropylpropanamide
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(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55387937
(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The IUPAC name of [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (CID 47025620) is [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.
What is the SMILES notation for [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The canonical SMILES for [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is CC1CCCN(S(=O)(=O)c2cc(C(=O)N3CCn4cccc4C3C)ccc2Cl)C1.
What is the InChIKey of [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The InChIKey is KSCNGRCDSWJTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-15-5-3-10-24(14-15)29(27,28)20-13-17(7-8-18(20)22)21(26)25-12-11-23-9-4-6-19(23)16(25)2/h4,6-9,13,15-16H,3,5,10-12,14H2,1-2H3.
What are the key properties of [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone has a molecular weight of 435.98 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is sourced from PubChem (CID 47025620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).