N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide

C18H21ClFN3OS — CID 144620981

IUPACN-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide
SMILESCCSN(CC)c1ccc(C(=O)Nc2ccc(Cl)c(NC)c2)c(F)c1
InChIInChI=1S/C18H21ClFN3OS/c1-4-23(25-5-2)13-7-8-14(16(20)11-13)18(24)22-12-6-9-15(19)17(10-12)21-3/h6-11,21H,4-5H2,1-3H3,(H,22,24)
InChIKeyPOPYSSJNYSHXTM-UHFFFAOYSA-N
MW381.90 g/mol
LogP5.27
Rot. Bonds7

About N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide

N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide (PubChem CID 144620981) has the molecular formula C18H21ClFN3OS and a molecular weight of 381.90 g/mol. Its IUPAC name is N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide
PubChem CID144620981
Molecular FormulaC18H21ClFN3OS
Molecular Weight381.90 g/mol
Exact Mass381.11
IUPAC NameN-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide
SMILESCCSN(CC)c1ccc(C(=O)Nc2ccc(Cl)c(NC)c2)c(F)c1
InChIInChI=1S/C18H21ClFN3OS/c1-4-23(25-5-2)13-7-8-14(16(20)11-13)18(24)22-12-6-9-15(19)17(10-12)21-3/h6-11,21H,4-5H2,1-3H3,(H,22,24)
InChIKeyPOPYSSJNYSHXTM-UHFFFAOYSA-N
XLogP5.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.90
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane
CID 144621436
N-(4-chloro-3-fluorophenyl)-2-fluoro-4-hydroxybenzamide
CID 103941277
N-(4-chloro-3-fluorophenyl)-3-(methylamino)pyridine-4-carboxamide
CID 105069465
N-(4-bromo-3-chlorophenyl)-4-chloro-2-fluorobenzamide
CID 100533267
4-chloro-2-fluoro-N-(4-fluorophenyl)benzamide
CID 26687726
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469
4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 2995098
N-[3-[(2-aminoacetyl)amino]-4-chlorophenyl]-2-fluorobenzamide
CID 39184440
5-chloro-2-fluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]benzamide
CID 25487071
N-(3-benzamido-4-chlorophenyl)-2-fluorobenzamide
CID 1104031
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943
4-amino-N-(3-carbamoyl-4-chlorophenyl)-2-fluorobenzamide
CID 107793937

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide?
The IUPAC name of N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide (CID 144620981) is N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide.
What is the SMILES notation for N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide?
The canonical SMILES for N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide is CCSN(CC)c1ccc(C(=O)Nc2ccc(Cl)c(NC)c2)c(F)c1.
What is the InChIKey of N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide?
The InChIKey is POPYSSJNYSHXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3OS/c1-4-23(25-5-2)13-7-8-14(16(20)11-13)18(24)22-12-6-9-15(19)17(10-12)21-3/h6-11,21H,4-5H2,1-3H3,(H,22,24).
What are the key properties of N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide?
N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide has a molecular weight of 381.90 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide is sourced from PubChem (CID 144620981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).