N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide

C27H30N4O7S — CID 51344860

IUPACN-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H30N4O7S/c1-20-8-13-23(18-25(20)31(33)34)39(35,36)30(21-9-11-22(37-2)12-10-21)19-27(32)29-16-14-28(15-17-29)24-6-4-5-7-26(24)38-3/h4-13,18H,14-17,19H2,1-3H3
InChIKeyZLGIQQMMEQMKMM-UHFFFAOYSA-N
MW554.63 g/mol
LogP3.46
Rot. Bonds9

About N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide

N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 51344860) has the molecular formula C27H30N4O7S and a molecular weight of 554.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID51344860
Molecular FormulaC27H30N4O7S
Molecular Weight554.63 g/mol
Exact Mass554.18
IUPAC NameN-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H30N4O7S/c1-20-8-13-23(18-25(20)31(33)34)39(35,36)30(21-9-11-22(37-2)12-10-21)19-27(32)29-16-14-28(15-17-29)24-6-4-5-7-26(24)38-3/h4-13,18H,14-17,19H2,1-3H3
InChIKeyZLGIQQMMEQMKMM-UHFFFAOYSA-N
XLogP3.46
TPSA122.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51344859
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2884049
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 2865524
N-(4-ethoxyphenyl)-3,4-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 4518624
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126186931
N-(4-fluorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2899307
4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
CID 30266245
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 2897363
N-(2,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 51344252
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 125048873
N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43891746
N-(2-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 21213825

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide (CID 51344860) is N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide is COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ZLGIQQMMEQMKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7S/c1-20-8-13-23(18-25(20)31(33)34)39(35,36)30(21-9-11-22(37-2)12-10-21)19-27(32)29-16-14-28(15-17-29)24-6-4-5-7-26(24)38-3/h4-13,18H,14-17,19H2,1-3H3.
What are the key properties of N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide?
N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 554.63 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 51344860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).