(3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide

C20H34FN3O3S — CID 89039069

IUPAC(3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide
SMILESC=C(/C=C(\C=C/CF)NCC1CCC(NS(=O)(=O)C(C)C)CC1)C(=O)N(C)C
InChIInChI=1S/C20H34FN3O3S/c1-15(2)28(26,27)23-18-10-8-17(9-11-18)14-22-19(7-6-12-21)13-16(3)20(25)24(4)5/h6-7,13,15,17-18,22-23H,3,8-12,14H2,1-2,4-5H3/b7-6-,19-13+
InChIKeyPLDVQUTXDNSXPZ-CKIYZWCRSA-N
MW415.58 g/mol
LogP2.52
Rot. Bonds10

About (3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide

(3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide (PubChem CID 89039069) has the molecular formula C20H34FN3O3S and a molecular weight of 415.58 g/mol. Its IUPAC name is (3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide
PubChem CID89039069
Molecular FormulaC20H34FN3O3S
Molecular Weight415.58 g/mol
Exact Mass415.23
IUPAC Name(3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide
SMILESC=C(/C=C(\C=C/CF)NCC1CCC(NS(=O)(=O)C(C)C)CC1)C(=O)N(C)C
InChIInChI=1S/C20H34FN3O3S/c1-15(2)28(26,27)23-18-10-8-17(9-11-18)14-22-19(7-6-12-21)13-16(3)20(25)24(4)5/h6-7,13,15,17-18,22-23H,3,8-12,14H2,1-2,4-5H3/b7-6-,19-13+
InChIKeyPLDVQUTXDNSXPZ-CKIYZWCRSA-N
XLogP2.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide?
The IUPAC name of (3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide (CID 89039069) is (3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide.
What is the SMILES notation for (3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide?
The canonical SMILES for (3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide is C=C(/C=C(\C=C/CF)NCC1CCC(NS(=O)(=O)C(C)C)CC1)C(=O)N(C)C.
What is the InChIKey of (3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide?
The InChIKey is PLDVQUTXDNSXPZ-CKIYZWCRSA-N. The full InChI is InChI=1S/C20H34FN3O3S/c1-15(2)28(26,27)23-18-10-8-17(9-11-18)14-22-19(7-6-12-21)13-16(3)20(25)24(4)5/h6-7,13,15,17-18,22-23H,3,8-12,14H2,1-2,4-5H3/b7-6-,19-13+.
What are the key properties of (3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide?
(3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide has a molecular weight of 415.58 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide is sourced from PubChem (CID 89039069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).