1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine

C18H21N3O4S2 — CID 8744978

IUPAC1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
SMILESCSc1ccc(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C18H21N3O4S2/c1-26-17-7-5-15(6-8-17)14-19-9-11-20(12-10-19)27(24,25)18-4-2-3-16(13-18)21(22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyDJOGQLKHWCFZPL-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.82
Rot. Bonds6

About 1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine

1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 8744978) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
PubChem CID8744978
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
SMILESCSc1ccc(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C18H21N3O4S2/c1-26-17-7-5-15(6-8-17)14-19-9-11-20(12-10-19)27(24,25)18-4-2-3-16(13-18)21(22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyDJOGQLKHWCFZPL-UHFFFAOYSA-N
XLogP2.82
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.82
H-Bond Donors ≤ 50
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

1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
CID 112807814
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 31316820
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 719602
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine (CID 8744978) is 1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine is CSc1ccc(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is DJOGQLKHWCFZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-26-17-7-5-15(6-8-17)14-19-9-11-20(12-10-19)27(24,25)18-4-2-3-16(13-18)21(22)23/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 407.52 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 8744978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).