N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide

C18H26N2O2S — CID 123998603

IUPACN'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide
SMILESC=C(C)C(=CC=CC)NC(=NS(=O)(=O)C(C=CC)=CC)C(=C)C
InChIInChI=1S/C18H26N2O2S/c1-8-11-13-17(14(4)5)19-18(15(6)7)20-23(21,22)16(10-3)12-9-2/h8-13H,4,6H2,1-3,5,7H3,(H,19,20)
InChIKeyHMDITDVGNKZTOK-UHFFFAOYSA-N
MW334.49 g/mol
LogP4.40
Rot. Bonds7

About N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide

N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide (PubChem CID 123998603) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide.

Molecular Properties

Compound NameN'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide
PubChem CID123998603
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC NameN'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide
SMILESC=C(C)C(=CC=CC)NC(=NS(=O)(=O)C(C=CC)=CC)C(=C)C
InChIInChI=1S/C18H26N2O2S/c1-8-11-13-17(14(4)5)19-18(15(6)7)20-23(21,22)16(10-3)12-9-2/h8-13H,4,6H2,1-3,5,7H3,(H,19,20)
InChIKeyHMDITDVGNKZTOK-UHFFFAOYSA-N
XLogP4.40
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-2-methyl-N-(methylideneamino)hepta-1,3,5-trien-3-amine
CID 88960569
(3E,5Z)-2-methylhepta-1,3,5-triene-3-sulfonamide
CID 142175169
(2E,4Z)-N,2-bis(prop-1-en-2-yl)hexa-2,4-dienamide
CID 142187285
ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine
CID 176939659
ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane
CID 176939648
4-[[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylamino]benzamide
CID 137404039
(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-triene
CID 134243944
hexa-2,4-diene-2-sulfonic acid
CID 91299150
6-propan-2-ylidene-5-prop-1-en-2-ylnona-2,4,7-triene
CID 123924693
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]acetamide
CID 130312596
(4E,6Z)-4-fluoro-2-methyl-3-methylideneocta-1,4,6-triene
CID 144513621
chloro-dimethyl-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-λ4-sulfane
CID 130183377

Frequently Asked Questions

What is the IUPAC name of N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide?
The IUPAC name of N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide (CID 123998603) is N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide.
What is the SMILES notation for N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide?
The canonical SMILES for N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide is C=C(C)C(=CC=CC)NC(=NS(=O)(=O)C(C=CC)=CC)C(=C)C.
What is the InChIKey of N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide?
The InChIKey is HMDITDVGNKZTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-8-11-13-17(14(4)5)19-18(15(6)7)20-23(21,22)16(10-3)12-9-2/h8-13H,4,6H2,1-3,5,7H3,(H,19,20).
What are the key properties of N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide?
N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide has a molecular weight of 334.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide is sourced from PubChem (CID 123998603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).