N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide

C22H18ClF2N3O4S — CID 56987356

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2ccc(NC(=O)c3cccc(F)c3F)cc2)cc1Cl
InChIInChI=1S/C22H18ClF2N3O4S/c1-31-18-11-19(32-2)17(10-15(18)23)27-22(30)28(33)13-8-6-12(7-9-13)26-21(29)14-4-3-5-16(24)20(14)25/h3-11,33H,1-2H3,(H,26,29)(H,27,30)
InChIKeyPIJNMTAMGZQLJO-UHFFFAOYSA-N
MW493.92 g/mol
LogP5.77
Rot. Bonds6

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

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide (PubChem CID 56987356) has the molecular formula C22H18ClF2N3O4S and a molecular weight of 493.92 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide
PubChem CID56987356
Molecular FormulaC22H18ClF2N3O4S
Molecular Weight493.92 g/mol
Exact Mass493.07
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2ccc(NC(=O)c3cccc(F)c3F)cc2)cc1Cl
InChIInChI=1S/C22H18ClF2N3O4S/c1-31-18-11-19(32-2)17(10-15(18)23)27-22(30)28(33)13-8-6-12(7-9-13)26-21(29)14-4-3-5-16(24)20(14)25/h3-11,33H,1-2H3,(H,26,29)(H,27,30)
InChIKeyPIJNMTAMGZQLJO-UHFFFAOYSA-N
XLogP5.77
TPSA79.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]phenyl]-3-fluorobenzamide
CID 57012982
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide
CID 57279419
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide
CID 57056437
N-[4-[(5-fluoro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57222382
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-chloro-3-methoxyphenyl)-2-fluoro-3-methylbenzamide
CID 107271805
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide
CID 15954730
N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
CID 57291327
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide (CID 56987356) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide is COc1cc(OC)c(NC(=O)N(S)c2ccc(NC(=O)c3cccc(F)c3F)cc2)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide?
The InChIKey is PIJNMTAMGZQLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O4S/c1-31-18-11-19(32-2)17(10-15(18)23)27-22(30)28(33)13-8-6-12(7-9-13)26-21(29)14-4-3-5-16(24)20(14)25/h3-11,33H,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide has a molecular weight of 493.92 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide is sourced from PubChem (CID 56987356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).