(4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone

C22H21N3O5S2 — CID 4808762

IUPAC(4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCSc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5S2/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/h2-9,14-15H,10-13H2,1H3
InChIKeyNYRROHAHELJNIP-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.62
Rot. Bonds5

About (4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone

(4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 4808762) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID4808762
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name(4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCSc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5S2/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/h2-9,14-15H,10-13H2,1H3
InChIKeyNYRROHAHELJNIP-UHFFFAOYSA-N
XLogP3.62
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.62
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

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 2671108
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
CID 163326596
1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone
CID 26450854
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
(6-methyl-3-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148430
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568356
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 27828010
(2-chloro-4-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 32694457

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone (CID 4808762) is (4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone is CSc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is NYRROHAHELJNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/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/h2-9,14-15H,10-13H2,1H3.
What are the key properties of (4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
(4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 471.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 4808762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).