N,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide

C28H37N3O4S — CID 143029913

IUPACN,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)C(c1ccc(C(=O)N(CC)CC)cc1)=CC1(CCCN(C)CC1)O2
InChIInChI=1S/C28H37N3O4S/c1-5-29-36(33,34)23-13-14-26-24(19-23)25(20-28(35-26)15-8-17-30(4)18-16-28)21-9-11-22(12-10-21)27(32)31(6-2)7-3/h9-14,19-20,29H,5-8,15-18H2,1-4H3
InChIKeyVVVRHHDYDHEICI-UHFFFAOYSA-N
MW511.69 g/mol
LogP4.15
Rot. Bonds7

About N,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide

N,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide (PubChem CID 143029913) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is N,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide
PubChem CID143029913
Molecular FormulaC28H37N3O4S
Molecular Weight511.69 g/mol
Exact Mass511.25
IUPAC NameN,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)C(c1ccc(C(=O)N(CC)CC)cc1)=CC1(CCCN(C)CC1)O2
InChIInChI=1S/C28H37N3O4S/c1-5-29-36(33,34)23-13-14-26-24(19-23)25(20-28(35-26)15-8-17-30(4)18-16-28)21-9-11-22(12-10-21)27(32)31(6-2)7-3/h9-14,19-20,29H,5-8,15-18H2,1-4H3
InChIKeyVVVRHHDYDHEICI-UHFFFAOYSA-N
XLogP4.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 54.15
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'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide?
The IUPAC name of N,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide (CID 143029913) is N,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide?
The canonical SMILES for N,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide is CCNS(=O)(=O)c1ccc2c(c1)C(c1ccc(C(=O)N(CC)CC)cc1)=CC1(CCCN(C)CC1)O2.
What is the InChIKey of N,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide?
The InChIKey is VVVRHHDYDHEICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-5-29-36(33,34)23-13-14-26-24(19-23)25(20-28(35-26)15-8-17-30(4)18-16-28)21-9-11-22(12-10-21)27(32)31(6-2)7-3/h9-14,19-20,29H,5-8,15-18H2,1-4H3.
What are the key properties of N,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide?
N,N-diethyl-4-[6'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide has a molecular weight of 511.69 g/mol, XLogP of 4.15, 7 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'-(ethylsulfamoyl)-1-methylspiro[azepane-4,2'-chromene]-4'-yl]benzamide is sourced from PubChem (CID 143029913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).