N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide

C24H23ClFN3O6S — CID 57279419

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2cc(OC)c(NC(=O)c3ccccc3F)cc2OC)cc1Cl
InChIInChI=1S/C24H23ClFN3O6S/c1-32-19-12-21(34-3)16(9-14(19)25)28-24(31)29(36)18-11-20(33-2)17(10-22(18)35-4)27-23(30)13-7-5-6-8-15(13)26/h5-12,36H,1-4H3,(H,27,30)(H,28,31)
InChIKeyOGYOYHYIORXCMU-UHFFFAOYSA-N
MW535.98 g/mol
LogP5.65
Rot. Bonds8

About N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide (PubChem CID 57279419) has the molecular formula C24H23ClFN3O6S and a molecular weight of 535.98 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide
PubChem CID57279419
Molecular FormulaC24H23ClFN3O6S
Molecular Weight535.98 g/mol
Exact Mass535.10
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2cc(OC)c(NC(=O)c3ccccc3F)cc2OC)cc1Cl
InChIInChI=1S/C24H23ClFN3O6S/c1-32-19-12-21(34-3)16(9-14(19)25)28-24(31)29(36)18-11-20(33-2)17(10-22(18)35-4)27-23(30)13-7-5-6-8-15(13)26/h5-12,36H,1-4H3,(H,27,30)(H,28,31)
InChIKeyOGYOYHYIORXCMU-UHFFFAOYSA-N
XLogP5.65
TPSA98.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.98
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-fluorobenzamide
CID 836294
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide
CID 57056437
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide
CID 56987356
N-(5-chloro-2,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 772092
N-(5-chloro-2,4-dimethoxyphenyl)-2,5-difluorobenzamide
CID 17422602
N-(5-chloro-2,4-dimethoxyphenyl)-2,4-difluorobenzamide
CID 7924034
N-(5-chloro-2,4-dimethoxyphenyl)naphthalene-1-carboxamide
CID 823910
N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide
CID 57164250
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 57160358
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide
CID 57012982
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide
CID 15955435

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide (CID 57279419) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide is COc1cc(OC)c(NC(=O)N(S)c2cc(OC)c(NC(=O)c3ccccc3F)cc2OC)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide?
The InChIKey is OGYOYHYIORXCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O6S/c1-32-19-12-21(34-3)16(9-14(19)25)28-24(31)29(36)18-11-20(33-2)17(10-22(18)35-4)27-23(30)13-7-5-6-8-15(13)26/h5-12,36H,1-4H3,(H,27,30)(H,28,31).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide has a molecular weight of 535.98 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide is sourced from PubChem (CID 57279419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).