[4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone

C19H19ClN2O5S — CID 4059145

IUPAC[4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)Cc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C19H19ClN2O5S/c20-16-7-3-2-6-15(16)13-28(26,27)18-9-8-14(12-17(18)22(24)25)19(23)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyMMJDAKTWUQCXSD-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.85
Rot. Bonds5

About [4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone

[4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone (PubChem CID 4059145) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
PubChem CID4059145
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name[4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)Cc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C19H19ClN2O5S/c20-16-7-3-2-6-15(16)13-28(26,27)18-9-8-14(12-17(18)22(24)25)19(23)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyMMJDAKTWUQCXSD-UHFFFAOYSA-N
XLogP3.85
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.85
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-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 3594854
[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 4068060
azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4068204
[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4105634
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 4068054
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112771892
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 55851230
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
CID 55469029
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 4105625
(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone (CID 4059145) is [4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone is O=C(c1ccc(S(=O)(=O)Cc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of [4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone?
The InChIKey is MMJDAKTWUQCXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c20-16-7-3-2-6-15(16)13-28(26,27)18-9-8-14(12-17(18)22(24)25)19(23)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2.
What are the key properties of [4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone?
[4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone has a molecular weight of 422.89 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 4059145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).