N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide

C15H21N5O6S — CID 2873006

IUPACN-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide
SMILESCNC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H21N5O6S/c1-16-14(21)15(22)17-6-7-18-8-10-19(11-9-18)27(25,26)13-4-2-12(3-5-13)20(23)24/h2-5H,6-11H2,1H3,(H,16,21)(H,17,22)
InChIKeyOOKYUOMZUGXBQV-UHFFFAOYSA-N
MW399.43 g/mol
LogP-1.24
Rot. Bonds6

About N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide

N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide (PubChem CID 2873006) has the molecular formula C15H21N5O6S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide
PubChem CID2873006
Molecular FormulaC15H21N5O6S
Molecular Weight399.43 g/mol
Exact Mass399.12
IUPAC NameN-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide
SMILESCNC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H21N5O6S/c1-16-14(21)15(22)17-6-7-18-8-10-19(11-9-18)27(25,26)13-4-2-12(3-5-13)20(23)24/h2-5H,6-11H2,1H3,(H,16,21)(H,17,22)
InChIKeyOOKYUOMZUGXBQV-UHFFFAOYSA-N
XLogP-1.24
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
The IUPAC name of N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide (CID 2873006) is N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide is CNC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
The InChIKey is OOKYUOMZUGXBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O6S/c1-16-14(21)15(22)17-6-7-18-8-10-19(11-9-18)27(25,26)13-4-2-12(3-5-13)20(23)24/h2-5H,6-11H2,1H3,(H,16,21)(H,17,22).
What are the key properties of N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide has a molecular weight of 399.43 g/mol, XLogP of -1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 2873006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).