(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone

C20H23N3O5S — CID 133432584

IUPAC(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-14-6-8-15(9-7-14)20(24)22-12-10-16(11-13-22)21-17-4-3-5-18(29(2,27)28)19(17)23(25)26/h3-9,16,21H,10-13H2,1-2H3
InChIKeyUAWXVZMJFMCRDV-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.02
Rot. Bonds5

About (4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone

(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone (PubChem CID 133432584) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone
PubChem CID133432584
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-14-6-8-15(9-7-14)20(24)22-12-10-16(11-13-22)21-17-4-3-5-18(29(2,27)28)19(17)23(25)26/h3-9,16,21H,10-13H2,1-2H3
InChIKeyUAWXVZMJFMCRDV-UHFFFAOYSA-N
XLogP3.02
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
CID 133414492
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
(3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone
CID 133307998
(4-fluorophenyl)-[4-(2-methylanilino)piperidin-1-yl]methanone
CID 3950968
1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414404
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol
CID 133414301
1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine
CID 133414052
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone (CID 133432584) is (4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone?
The InChIKey is UAWXVZMJFMCRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-6-8-15(9-7-14)20(24)22-12-10-16(11-13-22)21-17-4-3-5-18(29(2,27)28)19(17)23(25)26/h3-9,16,21H,10-13H2,1-2H3.
What are the key properties of (4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone?
(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone has a molecular weight of 417.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 133432584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).