N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

C20H22F2N4O6S — CID 46630855

IUPACN-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H22F2N4O6S/c1-14(19(27)23-17-7-2-3-8-18(17)32-20(21)22)24-9-11-25(12-10-24)33(30,31)16-6-4-5-15(13-16)26(28)29/h2-8,13-14,20H,9-12H2,1H3,(H,23,27)
InChIKeyGBPRPFVRPZFBJK-UHFFFAOYSA-N
MW484.48 g/mol
LogP2.53
Rot. Bonds8

About N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 46630855) has the molecular formula C20H22F2N4O6S and a molecular weight of 484.48 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID46630855
Molecular FormulaC20H22F2N4O6S
Molecular Weight484.48 g/mol
Exact Mass484.12
IUPAC NameN-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H22F2N4O6S/c1-14(19(27)23-17-7-2-3-8-18(17)32-20(21)22)24-9-11-25(12-10-24)33(30,31)16-6-4-5-15(13-16)26(28)29/h2-8,13-14,20H,9-12H2,1H3,(H,23,27)
InChIKeyGBPRPFVRPZFBJK-UHFFFAOYSA-N
XLogP2.53
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(benzenesulfonyl)piperazin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 55430826
N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46801147
N-[2-(difluoromethoxy)phenyl]-2-[4-(dimethylsulfamoyl)piperazin-1-yl]propanamide
CID 46596245
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 41093099
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 46801275
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512506
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9493947
N-[2-(difluoromethoxy)phenyl]-2-(4-ethylpiperazin-1-yl)propanamide
CID 86909784
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 42916724
(2S)-N-(2-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8512483
N-[2-(difluoromethoxy)phenyl]-2-(4-hydroxypiperidin-1-yl)propanamide
CID 51243860
3-(azepan-1-ylsulfonyl)-N-[2-(difluoromethoxy)phenyl]benzamide
CID 7043681

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (CID 46630855) is N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is CC(C(=O)Nc1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is GBPRPFVRPZFBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O6S/c1-14(19(27)23-17-7-2-3-8-18(17)32-20(21)22)24-9-11-25(12-10-24)33(30,31)16-6-4-5-15(13-16)26(28)29/h2-8,13-14,20H,9-12H2,1H3,(H,23,27).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 484.48 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 46630855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).