(E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide

C17H16ClFN2O2S2 — CID 11855578

IUPAC(E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=S)/C=C/c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C17H16ClFN2O2S2/c1-25(22,23)21-16-8-4-13(10-15(16)19)11-20-17(24)9-5-12-2-6-14(18)7-3-12/h2-10,21H,11H2,1H3,(H,20,24)/b9-5+
InChIKeyYXLWFIMOHWPUAO-WEVVVXLNSA-N
MW398.91 g/mol
LogP3.98
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide

(E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide (PubChem CID 11855578) has the molecular formula C17H16ClFN2O2S2 and a molecular weight of 398.91 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
PubChem CID11855578
Molecular FormulaC17H16ClFN2O2S2
Molecular Weight398.91 g/mol
Exact Mass398.03
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=S)/C=C/c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C17H16ClFN2O2S2/c1-25(22,23)21-16-8-4-13(10-15(16)19)11-20-17(24)9-5-12-2-6-14(18)7-3-12/h2-10,21H,11H2,1H3,(H,20,24)/b9-5+
InChIKeyYXLWFIMOHWPUAO-WEVVVXLNSA-N
XLogP3.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide
CID 11855580
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 10156688
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-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 57401816
2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
CID 11856129
N-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]methanesulfonamide
CID 59156661
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
2-[3-fluoro-4-(methanesulfonamido)phenyl]acetamide
CID 68721183
(E)-N-[[3-ethenyl-4-(methanesulfonamido)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 11852583

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide (CID 11855578) is (E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide is CS(=O)(=O)Nc1ccc(CNC(=S)/C=C/c2ccc(Cl)cc2)cc1F.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide?
The InChIKey is YXLWFIMOHWPUAO-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H16ClFN2O2S2/c1-25(22,23)21-16-8-4-13(10-15(16)19)11-20-17(24)9-5-12-2-6-14(18)7-3-12/h2-10,21H,11H2,1H3,(H,20,24)/b9-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide?
(E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide has a molecular weight of 398.91 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide is sourced from PubChem (CID 11855578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).