N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide

C24H23FN4O5S — CID 1003128

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H23FN4O5S/c25-22-11-4-5-12-23(22)26-13-15-27(16-14-26)24(30)18-28(19-7-6-8-20(17-19)29(31)32)35(33,34)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2
InChIKeyWBABKZXOOOXJBW-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.28
Rot. Bonds7

About N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 1003128) has the molecular formula C24H23FN4O5S and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID1003128
Molecular FormulaC24H23FN4O5S
Molecular Weight498.54 g/mol
Exact Mass498.14
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H23FN4O5S/c25-22-11-4-5-12-23(22)26-13-15-27(16-14-26)24(30)18-28(19-7-6-8-20(17-19)29(31)32)35(33,34)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2
InChIKeyWBABKZXOOOXJBW-UHFFFAOYSA-N
XLogP3.28
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
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-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 2865524
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 1002172
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126185440
N-(4-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2897373
N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 28589447
N-(3-chloro-4-fluorophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 43899667
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2955108
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
4-chloro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)benzenesulfonamide
CID 2977182
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 6615862
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2899810
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-difluorophenyl)acetamide
CID 1317979

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide (CID 1003128) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide is O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is WBABKZXOOOXJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5S/c25-22-11-4-5-12-23(22)26-13-15-27(16-14-26)24(30)18-28(19-7-6-8-20(17-19)29(31)32)35(33,34)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2.
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 498.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 1003128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).