2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide

C21H18FN3O3S — CID 57252414

IUPAC2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide
SMILESO=C(Nc1ccc(N(S)C(=O)Nc2cccc(CO)c2)cc1)c1ccccc1F
InChIInChI=1S/C21H18FN3O3S/c22-19-7-2-1-6-18(19)20(27)23-15-8-10-17(11-9-15)25(29)21(28)24-16-5-3-4-14(12-16)13-26/h1-12,26,29H,13H2,(H,23,27)(H,24,28)
InChIKeyYCSHKZXJNUCDTP-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.45
Rot. Bonds5

About 2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide

2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide (PubChem CID 57252414) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide
PubChem CID57252414
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide
SMILESO=C(Nc1ccc(N(S)C(=O)Nc2cccc(CO)c2)cc1)c1ccccc1F
InChIInChI=1S/C21H18FN3O3S/c22-19-7-2-1-6-18(19)20(27)23-15-8-10-17(11-9-15)25(29)21(28)24-16-5-3-4-14(12-16)13-26/h1-12,26,29H,13H2,(H,23,27)(H,24,28)
InChIKeyYCSHKZXJNUCDTP-UHFFFAOYSA-N
XLogP4.45
TPSA81.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-N-[3-(hydroxymethyl)phenyl]benzamide
CID 62660527
4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid
CID 57143960
2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide
CID 57214730
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943
N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
CID 57291327
2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57121993
2-benzyl-N-[3-(hydroxymethyl)phenyl]benzamide
CID 110877152
2,4,6-trifluoro-N-[3-(hydroxymethyl)phenyl]benzamide
CID 65100821
N-[3-(dipropylcarbamoyl)phenyl]-2-fluorobenzamide
CID 26162428
N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
CID 57085382
N-[3-(hydroxymethyl)phenyl]-2-methoxybenzamide
CID 51891435
N-(3-chlorophenyl)-2-fluorobenzamide
CID 531935

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide (CID 57252414) is 2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide is O=C(Nc1ccc(N(S)C(=O)Nc2cccc(CO)c2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide?
The InChIKey is YCSHKZXJNUCDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-19-7-2-1-6-18(19)20(27)23-15-8-10-17(11-9-15)25(29)21(28)24-16-5-3-4-14(12-16)13-26/h1-12,26,29H,13H2,(H,23,27)(H,24,28).
What are the key properties of 2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide?
2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide has a molecular weight of 411.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide is sourced from PubChem (CID 57252414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).