N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide

C26H32N2O4S — CID 11190573

IUPACN,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccc(S(C)(=O)=O)cc32)cc1
InChIInChI=1S/C26H32N2O4S/c1-4-28(5-2)25(29)20-9-7-19(8-10-20)23-18-26(13-6-15-27-16-14-26)32-24-12-11-21(17-22(23)24)33(3,30)31/h7-12,17-18,27H,4-6,13-16H2,1-3H3
InChIKeySMOYAFYYVIXGGR-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.91
Rot. Bonds5

About N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide

N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide (PubChem CID 11190573) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
PubChem CID11190573
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC NameN,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccc(S(C)(=O)=O)cc32)cc1
InChIInChI=1S/C26H32N2O4S/c1-4-28(5-2)25(29)20-9-7-19(8-10-20)23-18-26(13-6-15-27-16-14-26)32-24-12-11-21(17-22(23)24)33(3,30)31/h7-12,17-18,27H,4-6,13-16H2,1-3H3
InChIKeySMOYAFYYVIXGGR-UHFFFAOYSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide?
The IUPAC name of N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide (CID 11190573) is N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide.
What is the SMILES notation for N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide?
The canonical SMILES for N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide is CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccc(S(C)(=O)=O)cc32)cc1.
What is the InChIKey of N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide?
The InChIKey is SMOYAFYYVIXGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-4-28(5-2)25(29)20-9-7-19(8-10-20)23-18-26(13-6-15-27-16-14-26)32-24-12-11-21(17-22(23)24)33(3,30)31/h7-12,17-18,27H,4-6,13-16H2,1-3H3.
What are the key properties of N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide?
N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide has a molecular weight of 468.62 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide is sourced from PubChem (CID 11190573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).