N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide

C23H18ClFN4O4S — CID 57056437

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2ccc(NC(=O)c3ccccc3F)cc2C#N)cc1Cl
InChIInChI=1S/C23H18ClFN4O4S/c1-32-20-11-21(33-2)18(10-16(20)24)28-23(31)29(34)19-8-7-14(9-13(19)12-26)27-22(30)15-5-3-4-6-17(15)25/h3-11,34H,1-2H3,(H,27,30)(H,28,31)
InChIKeySRGFXHFGXZZDGC-UHFFFAOYSA-N
MW500.94 g/mol
LogP5.50
Rot. Bonds6

About N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide (PubChem CID 57056437) has the molecular formula C23H18ClFN4O4S and a molecular weight of 500.94 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide
PubChem CID57056437
Molecular FormulaC23H18ClFN4O4S
Molecular Weight500.94 g/mol
Exact Mass500.07
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2ccc(NC(=O)c3ccccc3F)cc2C#N)cc1Cl
InChIInChI=1S/C23H18ClFN4O4S/c1-32-20-11-21(33-2)18(10-16(20)24)28-23(31)29(34)19-8-7-14(9-13(19)12-26)27-22(30)15-5-3-4-6-17(15)25/h3-11,34H,1-2H3,(H,27,30)(H,28,31)
InChIKeySRGFXHFGXZZDGC-UHFFFAOYSA-N
XLogP5.50
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.94
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide
CID 57279419
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide
CID 15955435
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide
CID 56987356
N-(5-chloro-2,4-dimethoxyphenyl)-2-fluorobenzamide
CID 836294
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 57160358
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide
CID 57012982
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904059
N-(5-chloro-2,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 772092
N-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-2-fluorobenzamide
CID 141024299
N-(3-chloro-4-cyanophenyl)-5-fluoro-2-methoxybenzamide
CID 31115517
N-(5-chloro-2,4-dimethoxyphenyl)-2,5-difluorobenzamide
CID 17422602
N-(5-chloro-2,4-dimethoxyphenyl)-2,4-difluorobenzamide
CID 7924034

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide (CID 57056437) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide is COc1cc(OC)c(NC(=O)N(S)c2ccc(NC(=O)c3ccccc3F)cc2C#N)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide?
The InChIKey is SRGFXHFGXZZDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O4S/c1-32-20-11-21(33-2)18(10-16(20)24)28-23(31)29(34)19-8-7-14(9-13(19)12-26)27-22(30)15-5-3-4-6-17(15)25/h3-11,34H,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide has a molecular weight of 500.94 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide is sourced from PubChem (CID 57056437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).