3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide

C18H17N3O5S — CID 101490077

IUPAC3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide
SMILESO=C(N[C@@H]1CCC[C@H]1Sc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O5S/c22-18(12-9-13(20(23)24)11-14(10-12)21(25)26)19-16-7-4-8-17(16)27-15-5-2-1-3-6-15/h1-3,5-6,9-11,16-17H,4,7-8H2,(H,19,22)/t16-,17-/m1/s1
InChIKeyZJTROJKCMXDECE-IAGOWNOFSA-N
MW387.42 g/mol
LogP3.95
Rot. Bonds6

About 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide

3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide (PubChem CID 101490077) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide
PubChem CID101490077
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide
SMILESO=C(N[C@@H]1CCC[C@H]1Sc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O5S/c22-18(12-9-13(20(23)24)11-14(10-12)21(25)26)19-16-7-4-8-17(16)27-15-5-2-1-3-6-15/h1-3,5-6,9-11,16-17H,4,7-8H2,(H,19,22)/t16-,17-/m1/s1
InChIKeyZJTROJKCMXDECE-IAGOWNOFSA-N
XLogP3.95
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide (CID 101490077) is 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide is O=C(N[C@@H]1CCC[C@H]1Sc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide?
The InChIKey is ZJTROJKCMXDECE-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H17N3O5S/c22-18(12-9-13(20(23)24)11-14(10-12)21(25)26)19-16-7-4-8-17(16)27-15-5-2-1-3-6-15/h1-3,5-6,9-11,16-17H,4,7-8H2,(H,19,22)/t16-,17-/m1/s1.
What are the key properties of 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide?
3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide has a molecular weight of 387.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide is sourced from PubChem (CID 101490077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).