[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone

C21H26N6O6S — CID 43062166

IUPAC[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(c4cnccn4)C3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N6O6S/c1-33-19-5-4-17(13-18(19)27(29)30)34(31,32)26-11-9-24(10-12-26)21(28)16-3-2-8-25(15-16)20-14-22-6-7-23-20/h4-7,13-14,16H,2-3,8-12,15H2,1H3
InChIKeyJWDWJRSWUGQULU-UHFFFAOYSA-N
MW490.54 g/mol
LogP1.14
Rot. Bonds6

About [4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone

[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone (PubChem CID 43062166) has the molecular formula C21H26N6O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is [4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
PubChem CID43062166
Molecular FormulaC21H26N6O6S
Molecular Weight490.54 g/mol
Exact Mass490.16
IUPAC Name[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(c4cnccn4)C3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N6O6S/c1-33-19-5-4-17(13-18(19)27(29)30)34(31,32)26-11-9-24(10-12-26)21(28)16-3-2-8-25(15-16)20-14-22-6-7-23-20/h4-7,13-14,16H,2-3,8-12,15H2,1H3
InChIKeyJWDWJRSWUGQULU-UHFFFAOYSA-N
XLogP1.14
TPSA139.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55882956
[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 4852873
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
CID 43062320
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
1-pyrazin-2-yl-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 46573508
(4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 39227185
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
N'-[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]-1-pyrazin-2-ylpiperidine-3-carbohydrazide
CID 43062207
1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
CID 43066217
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
(3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 37025382
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
CID 42954798

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone?
The IUPAC name of [4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone (CID 43062166) is [4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone?
The canonical SMILES for [4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(c4cnccn4)C3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone?
The InChIKey is JWDWJRSWUGQULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O6S/c1-33-19-5-4-17(13-18(19)27(29)30)34(31,32)26-11-9-24(10-12-26)21(28)16-3-2-8-25(15-16)20-14-22-6-7-23-20/h4-7,13-14,16H,2-3,8-12,15H2,1H3.
What are the key properties of [4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone?
[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone has a molecular weight of 490.54 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone is sourced from PubChem (CID 43062166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).