N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide

C25H26N4O5S — CID 2899810

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26N4O5S/c30-25(27-17-15-26(16-18-27)19-21-7-3-1-4-8-21)20-28(22-11-13-23(14-12-22)29(31)32)35(33,34)24-9-5-2-6-10-24/h1-14H,15-20H2
InChIKeyLWXNDAGSTXLAHN-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.13
Rot. Bonds8

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide (PubChem CID 2899810) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
PubChem CID2899810
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26N4O5S/c30-25(27-17-15-26(16-18-27)19-21-7-3-1-4-8-21)20-28(22-11-13-23(14-12-22)29(31)32)35(33,34)24-9-5-2-6-10-24/h1-14H,15-20H2
InChIKeyLWXNDAGSTXLAHN-UHFFFAOYSA-N
XLogP3.13
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.13
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-ethylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2955108
N-(4-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2897373
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide
CID 126175570
1-[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]piperidine-4-carboxamide
CID 2930245
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 1001103
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
CID 3717412
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30266058
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
CID 1135728
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 1003128
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 2972018

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide (CID 2899810) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide is O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide?
The InChIKey is LWXNDAGSTXLAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c30-25(27-17-15-26(16-18-27)19-21-7-3-1-4-8-21)20-28(22-11-13-23(14-12-22)29(31)32)35(33,34)24-9-5-2-6-10-24/h1-14H,15-20H2.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide has a molecular weight of 494.57 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 2899810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).