4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide

C27H38N2O6S — CID 142895923

IUPAC4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCC1/C=C\CC/C=C\CN(C(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)CC1
InChIInChI=1S/C27H38N2O6S/c1-22-8-5-3-2-4-6-17-29(18-14-22)25(30)9-7-19-35-23-10-12-24(13-11-23)36(32,33)27(26(28)31)15-20-34-21-16-27/h4-6,8,10-13,22H,2-3,7,9,14-21H2,1H3,(H2,28,31)/b6-4-,8-5-
InChIKeyKZRSFEKCWOKHBU-VXWIUBPCSA-N
MW518.68 g/mol
LogP3.41
Rot. Bonds8

About 4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide

4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 142895923) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is 4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
PubChem CID142895923
Molecular FormulaC27H38N2O6S
Molecular Weight518.68 g/mol
Exact Mass518.25
IUPAC Name4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCC1/C=C\CC/C=C\CN(C(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)CC1
InChIInChI=1S/C27H38N2O6S/c1-22-8-5-3-2-4-6-17-29(18-14-22)25(30)9-7-19-35-23-10-12-24(13-11-23)36(32,33)27(26(28)31)15-20-34-21-16-27/h4-6,8,10-13,22H,2-3,7,9,14-21H2,1H3,(H2,28,31)/b6-4-,8-5-
InChIKeyKZRSFEKCWOKHBU-VXWIUBPCSA-N
XLogP3.41
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185883
4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186365
4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895617
4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186036
4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185907
N-hydroxy-4-[4-[3-[5-(1-propanoylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620586
N-hydroxy-4-[4-[4-(4-methoxyphenyl)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10184126
N-hydroxy-4-[4-[3-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoyl]amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620304
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate
CID 142895516
N-hydroxy-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620571

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of 4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide (CID 142895923) is 4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide is CC1/C=C\CC/C=C\CN(C(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)CC1.
What is the InChIKey of 4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is KZRSFEKCWOKHBU-VXWIUBPCSA-N. The full InChI is InChI=1S/C27H38N2O6S/c1-22-8-5-3-2-4-6-17-29(18-14-22)25(30)9-7-19-35-23-10-12-24(13-11-23)36(32,33)27(26(28)31)15-20-34-21-16-27/h4-6,8,10-13,22H,2-3,7,9,14-21H2,1H3,(H2,28,31)/b6-4-,8-5-.
What are the key properties of 4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 142895923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).