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

C19H22N4O5S — CID 2971111

IUPACN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C19H22N4O5S/c1-21-10-12-22(13-11-21)29(27,28)18-8-4-16(5-9-18)20-19(24)14-15-2-6-17(7-3-15)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)
InChIKeyPWZCQIWSPQSGHQ-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.71
Rot. Bonds6

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

N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide (PubChem CID 2971111) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide
PubChem CID2971111
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C19H22N4O5S/c1-21-10-12-22(13-11-21)29(27,28)18-8-4-16(5-9-18)20-19(24)14-15-2-6-17(7-3-15)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)
InChIKeyPWZCQIWSPQSGHQ-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide (CID 2971111) is N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide is CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is PWZCQIWSPQSGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-21-10-12-22(13-11-21)29(27,28)18-8-4-16(5-9-18)20-19(24)14-15-2-6-17(7-3-15)23(25)26/h2-9H,10-14H2,1H3,(H,20,24).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide?
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 418.48 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 2971111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).