(2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide

C18H21NO4S — CID 126590672

IUPAC(2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide
SMILESC/C=C\C(=C/CC)S(=O)(=O)Nc1ccc2oc(C)c(C(C)=O)c2c1
InChIInChI=1S/C18H21NO4S/c1-5-7-15(8-6-2)24(21,22)19-14-9-10-17-16(11-14)18(12(3)20)13(4)23-17/h5,7-11,19H,6H2,1-4H3/b7-5-,15-8+
InChIKeySSWMBBTYMGZAML-VEQUYXNOSA-N
MW347.44 g/mol
LogP4.56
Rot. Bonds6

About (2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide

(2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide (PubChem CID 126590672) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide.

Molecular Properties

Compound Name(2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide
PubChem CID126590672
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide
SMILESC/C=C\C(=C/CC)S(=O)(=O)Nc1ccc2oc(C)c(C(C)=O)c2c1
InChIInChI=1S/C18H21NO4S/c1-5-7-15(8-6-2)24(21,22)19-14-9-10-17-16(11-14)18(12(3)20)13(4)23-17/h5,7-11,19H,6H2,1-4H3/b7-5-,15-8+
InChIKeySSWMBBTYMGZAML-VEQUYXNOSA-N
XLogP4.56
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)benzenesulfonamide;ethane
CID 159173553
2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid
CID 28916619
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,5-dimethylbenzenesulfonamide
CID 1110209
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide
CID 1304958
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methoxybenzenesulfonamide
CID 1098492
methyl 2-methyl-5-[(2,4,5-trimethylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 1304159
ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone
CID 143221810
1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone
CID 160839014
N-[3-(4-fluorobenzoyl)-2-methyl-1-benzofuran-5-yl]methanesulfonamide
CID 118941613
propyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 25043109
2-methyl-5-[(2-methylphenyl)sulfonylamino]-N-phenyl-1-benzofuran-3-carboxamide
CID 25037862
ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 4089737

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide?
The IUPAC name of (2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide (CID 126590672) is (2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide.
What is the SMILES notation for (2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide?
The canonical SMILES for (2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide is C/C=C\C(=C/CC)S(=O)(=O)Nc1ccc2oc(C)c(C(C)=O)c2c1.
What is the InChIKey of (2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide?
The InChIKey is SSWMBBTYMGZAML-VEQUYXNOSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-5-7-15(8-6-2)24(21,22)19-14-9-10-17-16(11-14)18(12(3)20)13(4)23-17/h5,7-11,19H,6H2,1-4H3/b7-5-,15-8+.
What are the key properties of (2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide?
(2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide has a molecular weight of 347.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide is sourced from PubChem (CID 126590672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).