N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide

C29H31NO7S2 — CID 123267126

IUPACN-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
SMILESCOc1ccc(S(=O)(=O)CC=CC=C2C(=O)C=CC2CC=CCCCC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H31NO7S2/c1-37-24-17-19-25(20-18-24)38(33,34)22-10-9-14-27-23(16-21-28(27)31)11-5-2-3-8-15-29(32)30-39(35,36)26-12-6-4-7-13-26/h2,4-7,9-10,12-14,16-21,23H,3,8,11,15,22H2,1H3,(H,30,32)
InChIKeyMYSCCYVOGVXCLS-UHFFFAOYSA-N
MW569.70 g/mol
LogP4.33
Rot. Bonds13

About N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide

N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide (PubChem CID 123267126) has the molecular formula C29H31NO7S2 and a molecular weight of 569.70 g/mol. Its IUPAC name is N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
PubChem CID123267126
Molecular FormulaC29H31NO7S2
Molecular Weight569.70 g/mol
Exact Mass569.15
IUPAC NameN-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
SMILESCOc1ccc(S(=O)(=O)CC=CC=C2C(=O)C=CC2CC=CCCCC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H31NO7S2/c1-37-24-17-19-25(20-18-24)38(33,34)22-10-9-14-27-23(16-21-28(27)31)11-5-2-3-8-15-29(32)30-39(35,36)26-12-6-4-7-13-26/h2,4-7,9-10,12-14,16-21,23H,3,8,11,15,22H2,1H3,(H,30,32)
InChIKeyMYSCCYVOGVXCLS-UHFFFAOYSA-N
XLogP4.33
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5E)-4-[(Z)-hept-2-enyl]-5-[(E)-hept-2-enylidene]cyclopent-2-en-1-one
CID 58060828
cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 122660120
1-[3-(benzenesulfonyl)prop-1-enyl]-4-methoxybenzene
CID 74601306
N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 123951180
methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate
CID 14507247
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
5-[(4-methoxyphenyl)sulfonylamino]pent-4-enoic acid
CID 70941084
N-(benzenesulfonyl)-4-methylpentanamide
CID 47108729
N'-(benzenesulfonyl)-2-(4-methoxyphenoxy)acetohydrazide
CID 917648
(E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid
CID 10408509
N-(benzenesulfonyl)-2-(3-methoxyphenyl)acetamide
CID 139754173

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The IUPAC name of N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide (CID 123267126) is N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide.
What is the SMILES notation for N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The canonical SMILES for N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide is COc1ccc(S(=O)(=O)CC=CC=C2C(=O)C=CC2CC=CCCCC(=O)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The InChIKey is MYSCCYVOGVXCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7S2/c1-37-24-17-19-25(20-18-24)38(33,34)22-10-9-14-27-23(16-21-28(27)31)11-5-2-3-8-15-29(32)30-39(35,36)26-12-6-4-7-13-26/h2,4-7,9-10,12-14,16-21,23H,3,8,11,15,22H2,1H3,(H,30,32).
What are the key properties of N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide has a molecular weight of 569.70 g/mol, XLogP of 4.33, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide is sourced from PubChem (CID 123267126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).