N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

C26H28N4O6S — CID 51344859

IUPACN-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H28N4O6S/c1-20-8-13-24(18-25(20)30(32)33)37(34,35)29(22-9-11-23(36-2)12-10-22)19-26(31)28-16-14-27(15-17-28)21-6-4-3-5-7-21/h3-13,18H,14-17,19H2,1-2H3
InChIKeyWCISUBXQBWOYLD-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.46
Rot. Bonds8

About N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 51344859) has the molecular formula C26H28N4O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID51344859
Molecular FormulaC26H28N4O6S
Molecular Weight524.60 g/mol
Exact Mass524.17
IUPAC NameN-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H28N4O6S/c1-20-8-13-24(18-25(20)30(32)33)37(34,35)29(22-9-11-23(36-2)12-10-22)19-26(31)28-16-14-27(15-17-28)21-6-4-3-5-7-21/h3-13,18H,14-17,19H2,1-2H3
InChIKeyWCISUBXQBWOYLD-UHFFFAOYSA-N
XLogP3.46
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.46
H-Bond Donors ≤ 50
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

N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 51344860
N-(4-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2896526
4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
CID 30266245
N-(4-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2897373
N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43891746
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide
CID 3946395
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
4-ethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2911675
N-(3-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 28589854
4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 51671961
2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide
CID 126391031
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 1138674

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 51344859) is N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is WCISUBXQBWOYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S/c1-20-8-13-24(18-25(20)30(32)33)37(34,35)29(22-9-11-23(36-2)12-10-22)19-26(31)28-16-14-27(15-17-28)21-6-4-3-5-7-21/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 524.60 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 51344859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).