1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine

C27H34ClFN6O3S — CID 166955844

IUPAC1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine
SMILESC=N/C(=N\C1CCC(N(C)C)CC1)N/C=C(C)/C=C/c1ccc(NS(=O)(=O)c2cccc(F)c2Cl)nc1OC
InChIInChI=1S/C27H34ClFN6O3S/c1-18(17-31-27(30-2)32-20-12-14-21(15-13-20)35(3)4)9-10-19-11-16-24(33-26(19)38-5)34-39(36,37)23-8-6-7-22(29)25(23)28/h6-11,16-17,20-21H,2,12-15H2,1,3-5H3,(H,31,32)(H,33,34)/b10-9+,18-17+
InChIKeyLOUOQEHVJSNPLW-RKHHRFTBSA-N
MW577.13 g/mol
LogP5.12
Rot. Bonds9

About 1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine

1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine (PubChem CID 166955844) has the molecular formula C27H34ClFN6O3S and a molecular weight of 577.13 g/mol. Its IUPAC name is 1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine.

Molecular Properties

Compound Name1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine
PubChem CID166955844
Molecular FormulaC27H34ClFN6O3S
Molecular Weight577.13 g/mol
Exact Mass576.21
IUPAC Name1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine
SMILESC=N/C(=N\C1CCC(N(C)C)CC1)N/C=C(C)/C=C/c1ccc(NS(=O)(=O)c2cccc(F)c2Cl)nc1OC
InChIInChI=1S/C27H34ClFN6O3S/c1-18(17-31-27(30-2)32-20-12-14-21(15-13-20)35(3)4)9-10-19-11-16-24(33-26(19)38-5)34-39(36,37)23-8-6-7-22(29)25(23)28/h6-11,16-17,20-21H,2,12-15H2,1,3-5H3,(H,31,32)(H,33,34)/b10-9+,18-17+
InChIKeyLOUOQEHVJSNPLW-RKHHRFTBSA-N
XLogP5.12
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.13
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine?
The IUPAC name of 1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine (CID 166955844) is 1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine.
What is the SMILES notation for 1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine?
The canonical SMILES for 1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine is C=N/C(=N\C1CCC(N(C)C)CC1)N/C=C(C)/C=C/c1ccc(NS(=O)(=O)c2cccc(F)c2Cl)nc1OC.
What is the InChIKey of 1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine?
The InChIKey is LOUOQEHVJSNPLW-RKHHRFTBSA-N. The full InChI is InChI=1S/C27H34ClFN6O3S/c1-18(17-31-27(30-2)32-20-12-14-21(15-13-20)35(3)4)9-10-19-11-16-24(33-26(19)38-5)34-39(36,37)23-8-6-7-22(29)25(23)28/h6-11,16-17,20-21H,2,12-15H2,1,3-5H3,(H,31,32)(H,33,34)/b10-9+,18-17+.
What are the key properties of 1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine?
1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine has a molecular weight of 577.13 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-4-[6-[(2-chloro-3-fluorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-2-methylbuta-1,3-dienyl]-2-[4-(dimethylamino)cyclohexyl]-3-methylideneguanidine is sourced from PubChem (CID 166955844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).