2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine

C30H46N2O4S2 — CID 3963224

IUPAC2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine
SMILESCCCCCCCCS(=O)(=O)C(=C(Nc1ccccc1)Nc1ccccc1)S(=O)(=O)CCCCCCCC
InChIInChI=1S/C30H46N2O4S2/c1-3-5-7-9-11-19-25-37(33,34)30(38(35,36)26-20-12-10-8-6-4-2)29(31-27-21-15-13-16-22-27)32-28-23-17-14-18-24-28/h13-18,21-24,31-32H,3-12,19-20,25-26H2,1-2H3
InChIKeyUXQJITOLNULZLR-UHFFFAOYSA-N
MW562.84 g/mol
LogP7.89
Rot. Bonds20

About 2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine

2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine (PubChem CID 3963224) has the molecular formula C30H46N2O4S2 and a molecular weight of 562.84 g/mol. Its IUPAC name is 2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine.

Molecular Properties

Compound Name2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine
PubChem CID3963224
Molecular FormulaC30H46N2O4S2
Molecular Weight562.84 g/mol
Exact Mass562.29
IUPAC Name2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine
SMILESCCCCCCCCS(=O)(=O)C(=C(Nc1ccccc1)Nc1ccccc1)S(=O)(=O)CCCCCCCC
InChIInChI=1S/C30H46N2O4S2/c1-3-5-7-9-11-19-25-37(33,34)30(38(35,36)26-20-12-10-8-6-4-2)29(31-27-21-15-13-16-22-27)32-28-23-17-14-18-24-28/h13-18,21-24,31-32H,3-12,19-20,25-26H2,1-2H3
InChIKeyUXQJITOLNULZLR-UHFFFAOYSA-N
XLogP7.89
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine
CID 4217562
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393
2-anilino-3-octylsulfonylpropan-1-ol
CID 13430478
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-phenyloctanethioamide
CID 3767527
1-dodecyl-3-phenylurea
CID 3697946
N-(3-pentylsulfonylpropyl)aniline
CID 107757198
1-ethyl-1-hexyl-3-phenylurea
CID 168918798
dodecyl N-phenylcarbamate
CID 521818
S-heptyl N-phenylcarbamothioate
CID 118643411
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine?
The IUPAC name of 2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine (CID 3963224) is 2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine.
What is the SMILES notation for 2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine?
The canonical SMILES for 2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine is CCCCCCCCS(=O)(=O)C(=C(Nc1ccccc1)Nc1ccccc1)S(=O)(=O)CCCCCCCC.
What is the InChIKey of 2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine?
The InChIKey is UXQJITOLNULZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O4S2/c1-3-5-7-9-11-19-25-37(33,34)30(38(35,36)26-20-12-10-8-6-4-2)29(31-27-21-15-13-16-22-27)32-28-23-17-14-18-24-28/h13-18,21-24,31-32H,3-12,19-20,25-26H2,1-2H3.
What are the key properties of 2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine?
2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine has a molecular weight of 562.84 g/mol, XLogP of 7.89, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine is sourced from PubChem (CID 3963224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).