N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C20H21F2N3O5S — CID 52896657

IUPACN-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccccc3S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21F2N3O5S/c1-13-8-10-24(11-9-13)16-7-6-14(12-17(16)25(27)28)19(26)23-15-4-2-3-5-18(15)31(29,30)20(21)22/h2-7,12-13,20H,8-11H2,1H3,(H,23,26)
InChIKeyIUDGAEXUBWYFMS-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.08
Rot. Bonds6

About N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 52896657) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID52896657
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC NameN-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccccc3S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21F2N3O5S/c1-13-8-10-24(11-9-13)16-7-6-14(12-17(16)25(27)28)19(26)23-15-4-2-3-5-18(15)31(29,30)20(21)22/h2-7,12-13,20H,8-11H2,1H3,(H,23,26)
InChIKeyIUDGAEXUBWYFMS-UHFFFAOYSA-N
XLogP4.08
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.08
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-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 55388997
4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide
CID 112827621
N'-(2-fluorobenzoyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide
CID 34263633
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551685
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18283868

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 52896657) is N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)Nc3ccccc3S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is IUDGAEXUBWYFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O5S/c1-13-8-10-24(11-9-13)16-7-6-14(12-17(16)25(27)28)19(26)23-15-4-2-3-5-18(15)31(29,30)20(21)22/h2-7,12-13,20H,8-11H2,1H3,(H,23,26).
What are the key properties of N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 453.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 52896657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).