4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide

C16H22N4O4S — CID 17352788

IUPAC4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
SMILESCCSc1ccc(C(=O)N2CCN(C(=O)N(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O4S/c1-4-25-14-6-5-12(11-13(14)20(23)24)15(21)18-7-9-19(10-8-18)16(22)17(2)3/h5-6,11H,4,7-10H2,1-3H3
InChIKeyLLWCWNMEFYIEQJ-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.15
Rot. Bonds4

About 4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide

4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 17352788) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
PubChem CID17352788
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
SMILESCCSc1ccc(C(=O)N2CCN(C(=O)N(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O4S/c1-4-25-14-6-5-12(11-13(14)20(23)24)15(21)18-7-9-19(10-8-18)16(22)17(2)3/h5-6,11H,4,7-10H2,1-3H3
InChIKeyLLWCWNMEFYIEQJ-UHFFFAOYSA-N
XLogP2.15
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.15
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]-(4-methylpiperazin-1-yl)methanone
CID 112759575
(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 3390520
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401705
[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
[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone
CID 99830178
(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 56503432
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone
CID 4691763
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide (CID 17352788) is 4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide is CCSc1ccc(C(=O)N2CCN(C(=O)N(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is LLWCWNMEFYIEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-4-25-14-6-5-12(11-13(14)20(23)24)15(21)18-7-9-19(10-8-18)16(22)17(2)3/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide?
4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 17352788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).