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

C16H23N3O4S2 — CID 7963566

IUPAC1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(SC3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O4S2/c1-17-8-10-18(11-9-17)25(22,23)14-6-7-16(15(12-14)19(20)21)24-13-4-2-3-5-13/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyGDCNPZDHUJNQGL-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.57
Rot. Bonds5

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

1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine (PubChem CID 7963566) has the molecular formula C16H23N3O4S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
PubChem CID7963566
Molecular FormulaC16H23N3O4S2
Molecular Weight385.51 g/mol
Exact Mass385.11
IUPAC Name1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(SC3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O4S2/c1-17-8-10-18(11-9-17)25(22,23)14-6-7-16(15(12-14)19(20)21)24-13-4-2-3-5-13/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyGDCNPZDHUJNQGL-UHFFFAOYSA-N
XLogP2.57
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine?
The IUPAC name of 1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine (CID 7963566) is 1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc(SC3CCCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine?
The InChIKey is GDCNPZDHUJNQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S2/c1-17-8-10-18(11-9-17)25(22,23)14-6-7-16(15(12-14)19(20)21)24-13-4-2-3-5-13/h6-7,12-13H,2-5,8-11H2,1H3.
What are the key properties of 1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine?
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine has a molecular weight of 385.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 7963566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).