3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C34H36N4O4S2 — CID 154937068

IUPAC3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCCCCCOCC(CCC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C34H36N4O4S2/c1-2-3-8-19-41-22-25(42-32-14-13-26(20-24(32)21-35)44(39,40)38-33-36-23-37-43-33)15-17-34-18-16-27(28-9-4-6-11-30(28)34)29-10-5-7-12-31(29)34/h4-7,9-14,20,23,25,27H,2-3,8,15-19,22H2,1H3,(H,36,37,38)
InChIKeyNUKLFHVIWHLVOL-UHFFFAOYSA-N
MW628.82 g/mol
LogP7.17
Rot. Bonds14

About 3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 154937068) has the molecular formula C34H36N4O4S2 and a molecular weight of 628.82 g/mol. Its IUPAC name is 3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID154937068
Molecular FormulaC34H36N4O4S2
Molecular Weight628.82 g/mol
Exact Mass628.22
IUPAC Name3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCCCCCOCC(CCC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C34H36N4O4S2/c1-2-3-8-19-41-22-25(42-32-14-13-26(20-24(32)21-35)44(39,40)38-33-36-23-37-43-33)15-17-34-18-16-27(28-9-4-6-11-30(28)34)29-10-5-7-12-31(29)34/h4-7,9-14,20,23,25,27H,2-3,8,15-19,22H2,1H3,(H,36,37,38)
InChIKeyNUKLFHVIWHLVOL-UHFFFAOYSA-N
XLogP7.17
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 154937068) is 3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CCCCCOCC(CCC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.
What is the InChIKey of 3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is NUKLFHVIWHLVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4S2/c1-2-3-8-19-41-22-25(42-32-14-13-26(20-24(32)21-35)44(39,40)38-33-36-23-37-43-33)15-17-34-18-16-27(28-9-4-6-11-30(28)34)29-10-5-7-12-31(29)34/h4-7,9-14,20,23,25,27H,2-3,8,15-19,22H2,1H3,(H,36,37,38).
What are the key properties of 3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 628.82 g/mol, XLogP of 7.17, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 154937068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).