2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

C17H25N3O5S2 — CID 55921436

IUPAC2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCCCSC(C)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H25N3O5S2/c1-3-4-12-26-14(2)17(21)18-8-10-19(11-9-18)27(24,25)16-7-5-6-15(13-16)20(22)23/h5-7,13-14H,3-4,8-12H2,1-2H3
InChIKeyRRLRZRGHAOQFHI-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.35
Rot. Bonds8

About 2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55921436) has the molecular formula C17H25N3O5S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55921436
Molecular FormulaC17H25N3O5S2
Molecular Weight415.54 g/mol
Exact Mass415.12
IUPAC Name2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCCCSC(C)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H25N3O5S2/c1-3-4-12-26-14(2)17(21)18-8-10-19(11-9-18)27(24,25)16-7-5-6-15(13-16)20(22)23/h5-7,13-14H,3-4,8-12H2,1-2H3
InChIKeyRRLRZRGHAOQFHI-UHFFFAOYSA-N
XLogP2.35
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 42997960
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282
N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide
CID 55363982
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 30863336
2-(4-tert-butylphenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43016601
(Z)-2-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
CID 47802236
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 55921436) is 2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is CCCCSC(C)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is RRLRZRGHAOQFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S2/c1-3-4-12-26-14(2)17(21)18-8-10-19(11-9-18)27(24,25)16-7-5-6-15(13-16)20(22)23/h5-7,13-14H,3-4,8-12H2,1-2H3.
What are the key properties of 2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 415.54 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55921436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).