N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide

C18H18N4O5S2 — CID 2148671

IUPACN-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N4O5S2/c1-13(23)20-15-4-8-17(9-5-15)29(26,27)21-11-10-19-18(21)28-12-14-2-6-16(7-3-14)22(24)25/h2-9H,10-12H2,1H3,(H,20,23)
InChIKeyRTMGAZOBTQDKTJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.85
Rot. Bonds6

About N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide

N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide (PubChem CID 2148671) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide
PubChem CID2148671
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC NameN-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N4O5S2/c1-13(23)20-15-4-8-17(9-5-15)29(26,27)21-11-10-19-18(21)28-12-14-2-6-16(7-3-14)22(24)25/h2-9H,10-12H2,1H3,(H,20,23)
InChIKeyRTMGAZOBTQDKTJ-UHFFFAOYSA-N
XLogP2.85
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.85
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-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]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-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide (CID 2148671) is N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide?
The InChIKey is RTMGAZOBTQDKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-13(23)20-15-4-8-17(9-5-15)29(26,27)21-11-10-19-18(21)28-12-14-2-6-16(7-3-14)22(24)25/h2-9H,10-12H2,1H3,(H,20,23).
What are the key properties of N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide?
N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide has a molecular weight of 434.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 2148671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).