N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

C23H29FN4O5S — CID 46559984

IUPACN-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC(=O)NC(c2ccc(F)cc2)C(C)C)CC1
InChIInChI=1S/C23H29FN4O5S/c1-16(2)23(18-5-7-19(24)8-6-18)25-22(29)15-26-10-12-27(13-11-26)34(32,33)21-14-20(28(30)31)9-4-17(21)3/h4-9,14,16,23H,10-13,15H2,1-3H3,(H,25,29)
InChIKeySHHIHJNQPOTETR-UHFFFAOYSA-N
MW492.57 g/mol
LogP2.86
Rot. Bonds8

About N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 46559984) has the molecular formula C23H29FN4O5S and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID46559984
Molecular FormulaC23H29FN4O5S
Molecular Weight492.57 g/mol
Exact Mass492.18
IUPAC NameN-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC(=O)NC(c2ccc(F)cc2)C(C)C)CC1
InChIInChI=1S/C23H29FN4O5S/c1-16(2)23(18-5-7-19(24)8-6-18)25-22(29)15-26-10-12-27(13-11-26)34(32,33)21-14-20(28(30)31)9-4-17(21)3/h4-9,14,16,23H,10-13,15H2,1-3H3,(H,25,29)
InChIKeySHHIHJNQPOTETR-UHFFFAOYSA-N
XLogP2.86
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.86
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

2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 46559978
N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55430511
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655724
N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46560016
2-(azepan-1-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46657908
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483
2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 27178275
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46559988
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210
N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55353743
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744706

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (CID 46559984) is N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC(=O)NC(c2ccc(F)cc2)C(C)C)CC1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is SHHIHJNQPOTETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O5S/c1-16(2)23(18-5-7-19(24)8-6-18)25-22(29)15-26-10-12-27(13-11-26)34(32,33)21-14-20(28(30)31)9-4-17(21)3/h4-9,14,16,23H,10-13,15H2,1-3H3,(H,25,29).
What are the key properties of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 492.57 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 46559984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).