N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

C19H22N4O5S2 — CID 3912824

IUPACN-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22N4O5S2/c1-29-17-8-4-2-6-15(17)20-19(24)14-21-10-12-22(13-11-21)30(27,28)18-9-5-3-7-16(18)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)
InChIKeyRMSQJTMULZMTIO-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.26
Rot. Bonds7

About N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 3912824) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID3912824
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC NameN-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22N4O5S2/c1-29-17-8-4-2-6-15(17)20-19(24)14-21-10-12-22(13-11-21)30(27,28)18-9-5-3-7-16(18)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)
InChIKeyRMSQJTMULZMTIO-UHFFFAOYSA-N
XLogP2.26
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (CID 3912824) is N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is RMSQJTMULZMTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-29-17-8-4-2-6-15(17)20-19(24)14-21-10-12-22(13-11-21)30(27,28)18-9-5-3-7-16(18)23(25)26/h2-9H,10-14H2,1H3,(H,20,24).
What are the key properties of N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 450.54 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 3912824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).