N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide

C19H22N4O5S — CID 1339985

IUPACN-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H22N4O5S/c1-15(24)20-17-6-8-18(9-7-17)29(27,28)22-12-10-21(11-13-22)14-16-4-2-3-5-19(16)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)
InChIKeyUJRSELYEFANRFK-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.06
Rot. Bonds6

About N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 1339985) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID1339985
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H22N4O5S/c1-15(24)20-17-6-8-18(9-7-17)29(27,28)22-12-10-21(11-13-22)14-16-4-2-3-5-19(16)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)
InChIKeyUJRSELYEFANRFK-UHFFFAOYSA-N
XLogP2.06
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 1339985) is N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is UJRSELYEFANRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-15(24)20-17-6-8-18(9-7-17)29(27,28)22-12-10-21(11-13-22)14-16-4-2-3-5-19(16)23(25)26/h2-9H,10-14H2,1H3,(H,20,24).
What are the key properties of N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 418.48 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 1339985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).