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

C25H26N4O6S — CID 2865524

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H26N4O6S/c1-35-24-13-6-5-12-23(24)26-14-16-27(17-15-26)25(30)19-28(20-8-7-9-21(18-20)29(31)32)36(33,34)22-10-3-2-4-11-22/h2-13,18H,14-17,19H2,1H3
InChIKeyOATFFPNZCQJKHA-UHFFFAOYSA-N
MW510.57 g/mol
LogP3.15
Rot. Bonds8

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

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 2865524) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID2865524
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H26N4O6S/c1-35-24-13-6-5-12-23(24)26-14-16-27(17-15-26)25(30)19-28(20-8-7-9-21(18-20)29(31)32)36(33,34)22-10-3-2-4-11-22/h2-13,18H,14-17,19H2,1H3
InChIKeyOATFFPNZCQJKHA-UHFFFAOYSA-N
XLogP3.15
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.15
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-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 1003128
N-(4-fluorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2899307
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2884049
N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 51344860
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126186931
N-(2-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 21213825
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 2897363
N-(4-ethoxyphenyl)-3,4-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 4518624
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1107731
N-(4-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2897373
N-(2,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 51344252
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46771921

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide (CID 2865524) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide is COc1ccccc1N1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is OATFFPNZCQJKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-35-24-13-6-5-12-23(24)26-14-16-27(17-15-26)25(30)19-28(20-8-7-9-21(18-20)29(31)32)36(33,34)22-10-3-2-4-11-22/h2-13,18H,14-17,19H2,1H3.
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 510.57 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 2865524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).