2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide

C16H16ClFN2O2S2 — CID 11855579

IUPAC2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=S)Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H16ClFN2O2S2/c1-24(21,22)20-15-7-4-12(8-14(15)18)10-19-16(23)9-11-2-5-13(17)6-3-11/h2-8,20H,9-10H2,1H3,(H,19,23)
InChIKeyFSJRHKJFZVLSCD-UHFFFAOYSA-N
MW386.90 g/mol
LogP3.51
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide

2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide (PubChem CID 11855579) has the molecular formula C16H16ClFN2O2S2 and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
PubChem CID11855579
Molecular FormulaC16H16ClFN2O2S2
Molecular Weight386.90 g/mol
Exact Mass386.03
IUPAC Name2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=S)Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H16ClFN2O2S2/c1-24(21,22)20-15-7-4-12(8-14(15)18)10-19-16(23)9-11-2-5-13(17)6-3-11/h2-8,20H,9-10H2,1H3,(H,19,23)
InChIKeyFSJRHKJFZVLSCD-UHFFFAOYSA-N
XLogP3.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide
CID 11855580
(E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
CID 11855578
3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 11855577
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea
CID 11683150
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 10156688
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
2-[3-fluoro-4-(methanesulfonamido)phenyl]acetamide
CID 68721183
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-methylphenoxy)acetamide
CID 71156789
2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
CID 11856129
N-[3-(4-chlorophenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11292857
N-[5-[(chloroamino)methyl]-2-fluorophenyl]methanesulfonamide
CID 88577306

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide (CID 11855579) is 2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide is CS(=O)(=O)Nc1ccc(CNC(=S)Cc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide?
The InChIKey is FSJRHKJFZVLSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S2/c1-24(21,22)20-15-7-4-12(8-14(15)18)10-19-16(23)9-11-2-5-13(17)6-3-11/h2-8,20H,9-10H2,1H3,(H,19,23).
What are the key properties of 2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide?
2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide has a molecular weight of 386.90 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide is sourced from PubChem (CID 11855579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).