(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone

C24H39N3O3S — CID 3390520

IUPAC(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCCCCCCCCCCCCSc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H39N3O3S/c1-3-4-5-6-7-8-9-10-11-12-19-31-23-14-13-21(20-22(23)27(29)30)24(28)26-17-15-25(2)16-18-26/h13-14,20H,3-12,15-19H2,1-2H3
InChIKeyPZKXDISQWWDGIK-UHFFFAOYSA-N
MW449.66 g/mol
LogP6.00
Rot. Bonds14

About (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone

(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 3390520) has the molecular formula C24H39N3O3S and a molecular weight of 449.66 g/mol. Its IUPAC name is (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID3390520
Molecular FormulaC24H39N3O3S
Molecular Weight449.66 g/mol
Exact Mass449.27
IUPAC Name(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCCCCCCCCCCCCSc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H39N3O3S/c1-3-4-5-6-7-8-9-10-11-12-19-31-23-14-13-21(20-22(23)27(29)30)24(28)26-17-15-25(2)16-18-26/h13-14,20H,3-12,15-19H2,1-2H3
InChIKeyPZKXDISQWWDGIK-UHFFFAOYSA-N
XLogP6.00
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 17352788
4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
CID 55708830
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401705
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
CID 134117752
4-methyl-3-nitro-5-pentylsulfanylbenzoic acid
CID 107747242
[4-(2-methoxypropyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 170008134
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 46664498

Frequently Asked Questions

What is the IUPAC name of (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (CID 3390520) is (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is CCCCCCCCCCCCSc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PZKXDISQWWDGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3S/c1-3-4-5-6-7-8-9-10-11-12-19-31-23-14-13-21(20-22(23)27(29)30)24(28)26-17-15-25(2)16-18-26/h13-14,20H,3-12,15-19H2,1-2H3.
What are the key properties of (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 449.66 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 3390520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).