N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide

C22H16ClFN4O5S4 — CID 6906407

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C22H16ClFN4O5S4/c23-18-4-1-5-19(24)17(18)13-25-26-22(29)14-10-15(27-36(30,31)20-6-2-8-34-20)12-16(11-14)28-37(32,33)21-7-3-9-35-21/h1-13,27-28H,(H,26,29)/b25-13+
InChIKeyCHTPNAQQEBWTMQ-DHRITJCHSA-N
MW599.11 g/mol
LogP4.97
Rot. Bonds9

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 6906407) has the molecular formula C22H16ClFN4O5S4 and a molecular weight of 599.11 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide
PubChem CID6906407
Molecular FormulaC22H16ClFN4O5S4
Molecular Weight599.11 g/mol
Exact Mass597.97
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C22H16ClFN4O5S4/c23-18-4-1-5-19(24)17(18)13-25-26-22(29)14-10-15(27-36(30,31)20-6-2-8-34-20)12-16(11-14)28-37(32,33)21-7-3-9-35-21/h1-13,27-28H,(H,26,29)/b25-13+
InChIKeyCHTPNAQQEBWTMQ-DHRITJCHSA-N
XLogP4.97
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.11
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide (CID 6906407) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide is O=C(N/N=C/c1c(F)cccc1Cl)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is CHTPNAQQEBWTMQ-DHRITJCHSA-N. The full InChI is InChI=1S/C22H16ClFN4O5S4/c23-18-4-1-5-19(24)17(18)13-25-26-22(29)14-10-15(27-36(30,31)20-6-2-8-34-20)12-16(11-14)28-37(32,33)21-7-3-9-35-21/h1-13,27-28H,(H,26,29)/b25-13+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 599.11 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 6906407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).