(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone

C22H25N3O6S — CID 25479814

IUPAC(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O6S/c1-31-21-9-7-18(15-20(21)25(27)28)22(26)23-10-12-24(13-11-23)32(29,30)19-8-6-16-4-2-3-5-17(16)14-19/h6-9,14-15H,2-5,10-13H2,1H3
InChIKeyORUCWKMVWVXDRM-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.63
Rot. Bonds5

About (4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone

(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 25479814) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID25479814
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O6S/c1-31-21-9-7-18(15-20(21)25(27)28)22(26)23-10-12-24(13-11-23)32(29,30)19-8-6-16-4-2-3-5-17(16)14-19/h6-9,14-15H,2-5,10-13H2,1H3
InChIKeyORUCWKMVWVXDRM-UHFFFAOYSA-N
XLogP2.63
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
(4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 39227185
[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785714
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 4852873
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
(2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 34660750

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone (CID 25479814) is (4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is ORUCWKMVWVXDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-31-21-9-7-18(15-20(21)25(27)28)22(26)23-10-12-24(13-11-23)32(29,30)19-8-6-16-4-2-3-5-17(16)14-19/h6-9,14-15H,2-5,10-13H2,1H3.
What are the key properties of (4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 459.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25479814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).