N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide

C20H27NO4S — CID 102402034

IUPACN-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCC=C=C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C20H27NO4S/c1-17-6-8-19(9-7-17)26(22,23)21-14-4-2-3-5-18-10-12-20(13-11-18)24-15-16-25-20/h3,6-9,21H,2,4,10-16H2,1H3
InChIKeyFVPOWBOIOVFAMH-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.45
Rot. Bonds6

About N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide

N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide (PubChem CID 102402034) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide
PubChem CID102402034
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC NameN-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCC=C=C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C20H27NO4S/c1-17-6-8-19(9-7-17)26(22,23)21-14-4-2-3-5-18-10-12-20(13-11-18)24-15-16-25-20/h3,6-9,21H,2,4,10-16H2,1H3
InChIKeyFVPOWBOIOVFAMH-UHFFFAOYSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide (CID 102402034) is N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCC=C=C2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide?
The InChIKey is FVPOWBOIOVFAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-17-6-8-19(9-7-17)26(22,23)21-14-4-2-3-5-18-10-12-20(13-11-18)24-15-16-25-20/h3,6-9,21H,2,4,10-16H2,1H3.
What are the key properties of N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide?
N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide has a molecular weight of 377.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-dioxaspiro[4.5]decan-8-ylidene)pent-4-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102402034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).