azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone

C19H19ClN2O5S — CID 4293958

IUPACazepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C19H19ClN2O5S/c20-15-7-3-4-8-17(15)28(26,27)18-10-9-14(13-16(18)22(24)25)19(23)21-11-5-1-2-6-12-21/h3-4,7-10,13H,1-2,5-6,11-12H2
InChIKeyXMYSPEXUTQVECD-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.10
Rot. Bonds4

About azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone

azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone (PubChem CID 4293958) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
PubChem CID4293958
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Nameazepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C19H19ClN2O5S/c20-15-7-3-4-8-17(15)28(26,27)18-10-9-14(13-16(18)22(24)25)19(23)21-11-5-1-2-6-12-21/h3-4,7-10,13H,1-2,5-6,11-12H2
InChIKeyXMYSPEXUTQVECD-UHFFFAOYSA-N
XLogP4.10
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
The IUPAC name of azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone (CID 4293958) is azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone is O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
The InChIKey is XMYSPEXUTQVECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c20-15-7-3-4-8-17(15)28(26,27)18-10-9-14(13-16(18)22(24)25)19(23)21-11-5-1-2-6-12-21/h3-4,7-10,13H,1-2,5-6,11-12H2.
What are the key properties of azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone has a molecular weight of 422.89 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone is sourced from PubChem (CID 4293958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).