(Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide

C16H25NO2S — CID 167138443

IUPAC(Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide
SMILESC=C1C=CC=CC1C(/C=C\C)S(=O)(=O)NCCCCC
InChIInChI=1S/C16H25NO2S/c1-4-6-9-13-17-20(18,19)16(10-5-2)15-12-8-7-11-14(15)3/h5,7-8,10-12,15-17H,3-4,6,9,13H2,1-2H3/b10-5-
InChIKeyFKLRFQSEPKKROO-YHYXMXQVSA-N
MW295.45 g/mol
LogP3.34
Rot. Bonds8

About (Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide

(Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide (PubChem CID 167138443) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is (Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide.

Molecular Properties

Compound Name(Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide
PubChem CID167138443
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name(Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide
SMILESC=C1C=CC=CC1C(/C=C\C)S(=O)(=O)NCCCCC
InChIInChI=1S/C16H25NO2S/c1-4-6-9-13-17-20(18,19)16(10-5-2)15-12-8-7-11-14(15)3/h5,7-8,10-12,15-17H,3-4,6,9,13H2,1-2H3/b10-5-
InChIKeyFKLRFQSEPKKROO-YHYXMXQVSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide?
The IUPAC name of (Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide (CID 167138443) is (Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide.
What is the SMILES notation for (Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide?
The canonical SMILES for (Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide is C=C1C=CC=CC1C(/C=C\C)S(=O)(=O)NCCCCC.
What is the InChIKey of (Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide?
The InChIKey is FKLRFQSEPKKROO-YHYXMXQVSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-6-9-13-17-20(18,19)16(10-5-2)15-12-8-7-11-14(15)3/h5,7-8,10-12,15-17H,3-4,6,9,13H2,1-2H3/b10-5-.
What are the key properties of (Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide?
(Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide has a molecular weight of 295.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(6-methylidenecyclohexa-2,4-dien-1-yl)-N-pentylbut-2-ene-1-sulfonamide is sourced from PubChem (CID 167138443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).