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

C22H19ClFN3O4S — CID 57012982

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1Cl
InChIInChI=1S/C22H19ClFN3O4S/c1-30-19-12-20(31-2)18(11-17(19)23)26-22(29)27(32)16-8-6-15(7-9-16)25-21(28)13-4-3-5-14(24)10-13/h3-12,32H,1-2H3,(H,25,28)(H,26,29)
InChIKeyUAZKEFWDZQGUDQ-UHFFFAOYSA-N
MW475.93 g/mol
LogP5.63
Rot. Bonds6

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

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide (PubChem CID 57012982) has the molecular formula C22H19ClFN3O4S and a molecular weight of 475.93 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide
PubChem CID57012982
Molecular FormulaC22H19ClFN3O4S
Molecular Weight475.93 g/mol
Exact Mass475.08
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1Cl
InChIInChI=1S/C22H19ClFN3O4S/c1-30-19-12-20(31-2)18(11-17(19)23)26-22(29)27(32)16-8-6-15(7-9-16)25-21(28)13-4-3-5-14(24)10-13/h3-12,32H,1-2H3,(H,25,28)(H,26,29)
InChIKeyUAZKEFWDZQGUDQ-UHFFFAOYSA-N
XLogP5.63
TPSA79.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 55.63
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]-2,3-difluorobenzamide
CID 56987356
N-(4-chloro-2,5-dimethoxyphenyl)-3-fluorobenzamide
CID 4060765
N-[4-[(5-fluoro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57222382
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide
CID 15954708
N-(5-chloro-2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 836286
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide
CID 57056437
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(4-fluorophenyl)benzamide
CID 2081743
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-(trifluoromethyl)phenyl]acetamide
CID 57160358
2,3,5-trichloro-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-6-hydroxybenzamide
CID 112827442
N-(5-chloro-2,4-dimethoxyphenyl)-3-(cyclopropanecarbonylamino)benzamide
CID 36542869

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide (CID 57012982) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide is COc1cc(OC)c(NC(=O)N(S)c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide?
The InChIKey is UAZKEFWDZQGUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S/c1-30-19-12-20(31-2)18(11-17(19)23)26-22(29)27(32)16-8-6-15(7-9-16)25-21(28)13-4-3-5-14(24)10-13/h3-12,32H,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide has a molecular weight of 475.93 g/mol, XLogP of 5.63, 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]-3-fluorobenzamide is sourced from PubChem (CID 57012982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).