1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane

C20H23ClN2O5S2 — CID 4850440

IUPAC1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1SCCOc1ccccc1Cl
InChIInChI=1S/C20H23ClN2O5S2/c21-17-7-3-4-8-19(17)28-13-14-29-20-10-9-16(15-18(20)23(24)25)30(26,27)22-11-5-1-2-6-12-22/h3-4,7-10,15H,1-2,5-6,11-14H2
InChIKeyKXUVRFPQWPZZEO-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.98
Rot. Bonds8

About 1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane

1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane (PubChem CID 4850440) has the molecular formula C20H23ClN2O5S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane
PubChem CID4850440
Molecular FormulaC20H23ClN2O5S2
Molecular Weight471.00 g/mol
Exact Mass470.07
IUPAC Name1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1SCCOc1ccccc1Cl
InChIInChI=1S/C20H23ClN2O5S2/c21-17-7-3-4-8-19(17)28-13-14-29-20-10-9-16(15-18(20)23(24)25)30(26,27)22-11-5-1-2-6-12-22/h3-4,7-10,15H,1-2,5-6,11-14H2
InChIKeyKXUVRFPQWPZZEO-UHFFFAOYSA-N
XLogP4.98
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.98
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane?
The IUPAC name of 1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane (CID 4850440) is 1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane.
What is the SMILES notation for 1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane?
The canonical SMILES for 1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1SCCOc1ccccc1Cl.
What is the InChIKey of 1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane?
The InChIKey is KXUVRFPQWPZZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S2/c21-17-7-3-4-8-19(17)28-13-14-29-20-10-9-16(15-18(20)23(24)25)30(26,27)22-11-5-1-2-6-12-22/h3-4,7-10,15H,1-2,5-6,11-14H2.
What are the key properties of 1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane?
1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane has a molecular weight of 471.00 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane is sourced from PubChem (CID 4850440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).