[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

C17H25N3O3S — CID 112759575

IUPAC[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)CCSc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O3S/c1-13(2)6-11-24-16-5-4-14(12-15(16)20(22)23)17(21)19-9-7-18(3)8-10-19/h4-5,12-13H,6-11H2,1-3H3
InChIKeyWPWNCMVDCNYTNG-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.12
Rot. Bonds6

About [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 112759575) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID112759575
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)CCSc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O3S/c1-13(2)6-11-24-16-5-4-14(12-15(16)20(22)23)17(21)19-9-7-18(3)8-10-19/h4-5,12-13H,6-11H2,1-3H3
InChIKeyWPWNCMVDCNYTNG-UHFFFAOYSA-N
XLogP3.12
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
CID 55708830
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401705
(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 3390520
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 46664498
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767115
(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 56503432
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 119632528
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 17352788
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (CID 112759575) is [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is CC(C)CCSc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WPWNCMVDCNYTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-13(2)6-11-24-16-5-4-14(12-15(16)20(22)23)17(21)19-9-7-18(3)8-10-19/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 351.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 112759575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).