N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide

C23H28N4O4S — CID 3625209

IUPACN-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(CSc1cccc([N+](=O)[O-])c1)C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H28N4O4S/c1-16-6-4-9-22(17(16)2)25-10-12-26(13-11-25)23(29)21(24-18(3)28)15-32-20-8-5-7-19(14-20)27(30)31/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,28)
InChIKeyGFDAETRXCQOLEN-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.16
Rot. Bonds7

About N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide

N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide (PubChem CID 3625209) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
PubChem CID3625209
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(CSc1cccc([N+](=O)[O-])c1)C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H28N4O4S/c1-16-6-4-9-22(17(16)2)25-10-12-26(13-11-25)23(29)21(24-18(3)28)15-32-20-8-5-7-19(14-20)27(30)31/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,28)
InChIKeyGFDAETRXCQOLEN-UHFFFAOYSA-N
XLogP3.16
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.16
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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Related Compounds

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
CID 3343799
1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 4543790
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 3980341
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 5180125
2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide
CID 3927695
N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide
CID 4222798
N-[3-(3-chloro-4-methylphenyl)sulfanyl-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3349548
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513
2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide
CID 3247872
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 4999061
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide (CID 3625209) is N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide is CC(=O)NC(CSc1cccc([N+](=O)[O-])c1)C(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide?
The InChIKey is GFDAETRXCQOLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-16-6-4-9-22(17(16)2)25-10-12-26(13-11-25)23(29)21(24-18(3)28)15-32-20-8-5-7-19(14-20)27(30)31/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,28).
What are the key properties of N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide?
N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide has a molecular weight of 456.57 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 3625209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).