N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide

C20H24N4O5S — CID 2928865

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O5S/c1-30(28,29)23(18-8-5-9-19(14-18)24(26)27)16-20(25)22-12-10-21(11-13-22)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3
InChIKeyGRLNRPFUYSRVRX-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.71
Rot. Bonds7

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide (PubChem CID 2928865) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
PubChem CID2928865
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O5S/c1-30(28,29)23(18-8-5-9-19(14-18)24(26)27)16-20(25)22-12-10-21(11-13-22)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3
InChIKeyGRLNRPFUYSRVRX-UHFFFAOYSA-N
XLogP1.71
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.71
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-(morpholin-4-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
CID 887128
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 989253
N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-(4-isopropyl-phenyl)-methanesulfonamide
CID 1135728
N~1~-cyclopentyl-N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2948835
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1339985
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)methanesulfonamide
CID 1000738
2-[Benzenesulfonyl-(3-nitro-phenyl)-amino]-N-(4-methyl-benzyl)-acetamide
CID 1016301
N-{2-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-N-phenethyl-methanesulfonamide
CID 1021967
N-(2-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 1135498
N~1~-[4-(acetylamino)phenyl]-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1317768
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
CID 1320248
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
CID 1337443

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide (CID 2928865) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
The InChIKey is GRLNRPFUYSRVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-30(28,29)23(18-8-5-9-19(14-18)24(26)27)16-20(25)22-12-10-21(11-13-22)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide has a molecular weight of 432.50 g/mol, XLogP of 1.71, 7 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-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 2928865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).