[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate

C28H31N5O5S — CID 75408648

IUPAC[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc(/C=C(/C#N)c3nnc4n3CCCCC4)cc2OC)cc1
InChIInChI=1S/C28H31N5O5S/c1-4-32(5-2)39(35,36)23-13-11-21(12-14-23)28(34)38-24-15-10-20(18-25(24)37-3)17-22(19-29)27-31-30-26-9-7-6-8-16-33(26)27/h10-15,17-18H,4-9,16H2,1-3H3/b22-17-
InChIKeyOHXNWSNXKXZVNL-XLNRJJMWSA-N
MW549.65 g/mol
LogP4.33
Rot. Bonds9

About [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate

[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 75408648) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate
PubChem CID75408648
Molecular FormulaC28H31N5O5S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC Name[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc(/C=C(/C#N)c3nnc4n3CCCCC4)cc2OC)cc1
InChIInChI=1S/C28H31N5O5S/c1-4-32(5-2)39(35,36)23-13-11-21(12-14-23)28(34)38-24-15-10-20(18-25(24)37-3)17-22(19-29)27-31-30-26-9-7-6-8-16-33(26)27/h10-15,17-18H,4-9,16H2,1-3H3/b22-17-
InChIKeyOHXNWSNXKXZVNL-XLNRJJMWSA-N
XLogP4.33
TPSA127.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate with MolForge

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Related Compounds

[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3394380
[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate
CID 75408580
[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-morpholin-4-ylsulfonylbenzoate
CID 75408647
(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 51167039
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 51167037
[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate
CID 75408731
[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate
CID 3657415
[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate
CID 4054621
(E)-3-(4-ethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6274410
(E)-3-(3,4-difluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 8863070
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate
CID 39114795
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 5046670

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate (CID 75408648) is [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc(/C=C(/C#N)c3nnc4n3CCCCC4)cc2OC)cc1.
What is the InChIKey of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is OHXNWSNXKXZVNL-XLNRJJMWSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-4-32(5-2)39(35,36)23-13-11-21(12-14-23)28(34)38-24-15-10-20(18-25(24)37-3)17-22(19-29)27-31-30-26-9-7-6-8-16-33(26)27/h10-15,17-18H,4-9,16H2,1-3H3/b22-17-.
What are the key properties of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate?
[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 549.65 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 75408648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).