[4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone

C20H22N2O5S — CID 3594854

IUPAC[4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O5S/c1-15-5-7-16(8-6-15)14-28(26,27)19-10-9-17(13-18(19)22(24)25)20(23)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyYWBZKKOETSJBFR-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.50
Rot. Bonds5

About [4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone

[4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone (PubChem CID 3594854) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
PubChem CID3594854
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O5S/c1-15-5-7-16(8-6-15)14-28(26,27)19-10-9-17(13-18(19)22(24)25)20(23)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyYWBZKKOETSJBFR-UHFFFAOYSA-N
XLogP3.50
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 4059145
N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide
CID 3594853
azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4068204
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 4068060
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 23876977
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone (CID 3594854) is [4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone is Cc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone?
The InChIKey is YWBZKKOETSJBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-15-5-7-16(8-6-15)14-28(26,27)19-10-9-17(13-18(19)22(24)25)20(23)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12,14H2,1H3.
What are the key properties of [4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone?
[4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone has a molecular weight of 402.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 3594854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).