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

C18H17ClF3N3O4S — CID 57160358

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2ccc(NC(C)=O)cc2C(F)(F)F)cc1Cl
InChIInChI=1S/C18H17ClF3N3O4S/c1-9(26)23-10-4-5-14(11(6-10)18(20,21)22)25(30)17(27)24-13-7-12(19)15(28-2)8-16(13)29-3/h4-8,30H,1-3H3,(H,23,26)(H,24,27)
InChIKeyAMDHAQQECTYWLH-UHFFFAOYSA-N
MW463.87 g/mol
LogP5.22
Rot. Bonds5

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

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 57160358) has the molecular formula C18H17ClF3N3O4S and a molecular weight of 463.87 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID57160358
Molecular FormulaC18H17ClF3N3O4S
Molecular Weight463.87 g/mol
Exact Mass463.06
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2ccc(NC(C)=O)cc2C(F)(F)F)cc1Cl
InChIInChI=1S/C18H17ClF3N3O4S/c1-9(26)23-10-4-5-14(11(6-10)18(20,21)22)25(30)17(27)24-13-7-12(19)15(28-2)8-16(13)29-3/h4-8,30H,1-3H3,(H,23,26)(H,24,27)
InChIKeyAMDHAQQECTYWLH-UHFFFAOYSA-N
XLogP5.22
TPSA79.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.87
LogP ≤ 55.22
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-[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-cyanophenyl]-2-fluorobenzamide
CID 57056437
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide
CID 56987356
N-[4-[(5-fluoro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57222382
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide
CID 57279419
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57061867
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide
CID 57012982
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108992307
tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate
CID 56985882
4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid
CID 57180934
1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,4-difluorophenyl)urea
CID 54161267
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide (CID 57160358) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide is COc1cc(OC)c(NC(=O)N(S)c2ccc(NC(C)=O)cc2C(F)(F)F)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AMDHAQQECTYWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O4S/c1-9(26)23-10-4-5-14(11(6-10)18(20,21)22)25(30)17(27)24-13-7-12(19)15(28-2)8-16(13)29-3/h4-8,30H,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 463.87 g/mol, XLogP of 5.22, 5 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]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 57160358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).