(2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide

C14H21F3N2O2S — CID 123788858

IUPAC(2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide
SMILESC=C/C=C(C)\C(=C/CC)C(=N/C)\S(=O)(=O)NC(C)C(F)(F)F
InChIInChI=1S/C14H21F3N2O2S/c1-6-8-10(3)12(9-7-2)13(18-5)22(20,21)19-11(4)14(15,16)17/h6,8-9,11,19H,1,7H2,2-5H3/b10-8-,12-9+,18-13+
InChIKeyXCYGOLHTPNGEKE-JTQXFQARSA-N
MW338.40 g/mol
LogP3.35
Rot. Bonds6

About (2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide

(2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide (PubChem CID 123788858) has the molecular formula C14H21F3N2O2S and a molecular weight of 338.40 g/mol. Its IUPAC name is (2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide.

Molecular Properties

Compound Name(2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide
PubChem CID123788858
Molecular FormulaC14H21F3N2O2S
Molecular Weight338.40 g/mol
Exact Mass338.13
IUPAC Name(2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide
SMILESC=C/C=C(C)\C(=C/CC)C(=N/C)\S(=O)(=O)NC(C)C(F)(F)F
InChIInChI=1S/C14H21F3N2O2S/c1-6-8-10(3)12(9-7-2)13(18-5)22(20,21)19-11(4)14(15,16)17/h6,8-9,11,19H,1,7H2,2-5H3/b10-8-,12-9+,18-13+
InChIKeyXCYGOLHTPNGEKE-JTQXFQARSA-N
XLogP3.35
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide
CID 123347096
4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide
CID 123537012

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide?
The IUPAC name of (2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide (CID 123788858) is (2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide.
What is the SMILES notation for (2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide?
The canonical SMILES for (2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide is C=C/C=C(C)\C(=C/CC)C(=N/C)\S(=O)(=O)NC(C)C(F)(F)F.
What is the InChIKey of (2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide?
The InChIKey is XCYGOLHTPNGEKE-JTQXFQARSA-N. The full InChI is InChI=1S/C14H21F3N2O2S/c1-6-8-10(3)12(9-7-2)13(18-5)22(20,21)19-11(4)14(15,16)17/h6,8-9,11,19H,1,7H2,2-5H3/b10-8-,12-9+,18-13+.
What are the key properties of (2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide?
(2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide has a molecular weight of 338.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide is sourced from PubChem (CID 123788858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).