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

C32H33N5O3S2 — CID 154937242

IUPAC3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN(C)CCC(CCC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C32H33N5O3S2/c1-37(2)18-15-23(40-30-12-11-24(19-22(30)20-33)42(38,39)36-31-34-21-35-41-31)13-16-32-17-14-25(26-7-3-5-9-28(26)32)27-8-4-6-10-29(27)32/h3-12,19,21,23,25H,13-18H2,1-2H3,(H,34,35,36)
InChIKeyNGXMVQKFFXRYFF-UHFFFAOYSA-N
MW599.78 g/mol
LogP5.92
Rot. Bonds11

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

3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 154937242) has the molecular formula C32H33N5O3S2 and a molecular weight of 599.78 g/mol. Its IUPAC name is 3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID154937242
Molecular FormulaC32H33N5O3S2
Molecular Weight599.78 g/mol
Exact Mass599.20
IUPAC Name3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN(C)CCC(CCC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C32H33N5O3S2/c1-37(2)18-15-23(40-30-12-11-24(19-22(30)20-33)42(38,39)36-31-34-21-35-41-31)13-16-32-17-14-25(26-7-3-5-9-28(26)32)27-8-4-6-10-29(27)32/h3-12,19,21,23,25H,13-18H2,1-2H3,(H,34,35,36)
InChIKeyNGXMVQKFFXRYFF-UHFFFAOYSA-N
XLogP5.92
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 154937242) is 3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CN(C)CCC(CCC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.
What is the InChIKey of 3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is NGXMVQKFFXRYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3S2/c1-37(2)18-15-23(40-30-12-11-24(19-22(30)20-33)42(38,39)36-31-34-21-35-41-31)13-16-32-17-14-25(26-7-3-5-9-28(26)32)27-8-4-6-10-29(27)32/h3-12,19,21,23,25H,13-18H2,1-2H3,(H,34,35,36).
What are the key properties of 3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 599.78 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 154937242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).