N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide

C20H22FN3O5S — CID 86965282

IUPACN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)c3cc([N+](=O)[O-])cc(S(C)(=O)=O)c3)C2)c1
InChIInChI=1S/C20H22FN3O5S/c1-13-5-6-18(21)19(8-13)23-7-3-4-15(12-23)22-20(25)14-9-16(24(26)27)11-17(10-14)30(2,28)29/h5-6,8-11,15H,3-4,7,12H2,1-2H3,(H,22,25)
InChIKeyMSVAJVNVINKQNM-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.84
Rot. Bonds5

About N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide

N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide (PubChem CID 86965282) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide
PubChem CID86965282
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC NameN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)c3cc([N+](=O)[O-])cc(S(C)(=O)=O)c3)C2)c1
InChIInChI=1S/C20H22FN3O5S/c1-13-5-6-18(21)19(8-13)23-7-3-4-15(12-23)22-20(25)14-9-16(24(26)27)11-17(10-14)30(2,28)29/h5-6,8-11,15H,3-4,7,12H2,1-2H3,(H,22,25)
InChIKeyMSVAJVNVINKQNM-UHFFFAOYSA-N
XLogP2.84
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.84
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

N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide
CID 86965404
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-5-nitro-1H-indazole-3-carboxamide
CID 86966221
2,5-difluoro-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]benzamide
CID 86965224
N-[(3R)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]methanesulfonamide
CID 95629495
(2S)-2-(benzenesulfonamido)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide
CID 86966235
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methoxythiophene-2-carboxamide
CID 86965351
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(4-fluorophenyl)sulfonylbutanamide
CID 86965350
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(thiophene-3-carbonylamino)piperidine-1-carboxamide
CID 86967421
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 86966207
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428371
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86966897

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide?
The IUPAC name of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide (CID 86965282) is N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide.
What is the SMILES notation for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide?
The canonical SMILES for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide is Cc1ccc(F)c(N2CCCC(NC(=O)c3cc([N+](=O)[O-])cc(S(C)(=O)=O)c3)C2)c1.
What is the InChIKey of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide?
The InChIKey is MSVAJVNVINKQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c1-13-5-6-18(21)19(8-13)23-7-3-4-15(12-23)22-20(25)14-9-16(24(26)27)11-17(10-14)30(2,28)29/h5-6,8-11,15H,3-4,7,12H2,1-2H3,(H,22,25).
What are the key properties of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide?
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide has a molecular weight of 435.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide is sourced from PubChem (CID 86965282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).