(Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide

C25H41N3O4S — CID 66556789

IUPAC(Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H41N3O4S/c1-2-3-16-21-26-25(30)27-22-17-11-9-7-5-4-6-8-10-15-20-24(29)28-33(31,32)23-18-13-12-14-19-23/h5,7,12-14,18-19H,2-4,6,8-11,15-17,20-22H2,1H3,(H,28,29)(H2,26,27,30)/b7-5-
InChIKeyVIITWGSQBVOALJ-ALCCZGGFSA-N
MW479.69 g/mol
LogP5.05
Rot. Bonds18

About (Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide

(Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide (PubChem CID 66556789) has the molecular formula C25H41N3O4S and a molecular weight of 479.69 g/mol. Its IUPAC name is (Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide.

Molecular Properties

Compound Name(Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide
PubChem CID66556789
Molecular FormulaC25H41N3O4S
Molecular Weight479.69 g/mol
Exact Mass479.28
IUPAC Name(Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H41N3O4S/c1-2-3-16-21-26-25(30)27-22-17-11-9-7-5-4-6-8-10-15-20-24(29)28-33(31,32)23-18-13-12-14-19-23/h5,7,12-14,18-19H,2-4,6,8-11,15-17,20-22H2,1H3,(H,28,29)(H2,26,27,30)/b7-5-
InChIKeyVIITWGSQBVOALJ-ALCCZGGFSA-N
XLogP5.05
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide?
The IUPAC name of (Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide (CID 66556789) is (Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide.
What is the SMILES notation for (Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide?
The canonical SMILES for (Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide is CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide?
The InChIKey is VIITWGSQBVOALJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C25H41N3O4S/c1-2-3-16-21-26-25(30)27-22-17-11-9-7-5-4-6-8-10-15-20-24(29)28-33(31,32)23-18-13-12-14-19-23/h5,7,12-14,18-19H,2-4,6,8-11,15-17,20-22H2,1H3,(H,28,29)(H2,26,27,30)/b7-5-.
What are the key properties of (Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide?
(Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide has a molecular weight of 479.69 g/mol, XLogP of 5.05, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(benzenesulfonyl)-13-(pentylcarbamoylamino)tridec-8-enamide is sourced from PubChem (CID 66556789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).