1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine

C18H21N3O4S2 — CID 9283434

IUPAC1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21N3O4S2/c1-19-9-11-20(12-10-19)27(24,25)16-7-8-18(17(13-16)21(22)23)26-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyDRVMHTYNKKNCPB-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.82
Rot. Bonds6

About 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine

1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine (PubChem CID 9283434) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
PubChem CID9283434
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21N3O4S2/c1-19-9-11-20(12-10-19)27(24,25)16-7-8-18(17(13-16)21(22)23)26-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyDRVMHTYNKKNCPB-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-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium
CID 9283433
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 24566866
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566
1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine
CID 24631988
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 9282388
1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine
CID 4841337
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9311130
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine?
The IUPAC name of 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine (CID 9283434) is 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine?
The InChIKey is DRVMHTYNKKNCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-19-9-11-20(12-10-19)27(24,25)16-7-8-18(17(13-16)21(22)23)26-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine?
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine 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-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 9283434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).