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

C19H23FN2O2S2 — CID 11855580

IUPACN-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide
SMILESCC(C)c1ccc(CC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C19H23FN2O2S2/c1-13(2)16-7-4-14(5-8-16)11-19(25)21-12-15-6-9-18(17(20)10-15)22-26(3,23)24/h4-10,13,22H,11-12H2,1-3H3,(H,21,25)
InChIKeyGADMDHLBFKVUTC-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.98
Rot. Bonds7

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

N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide (PubChem CID 11855580) has the molecular formula C19H23FN2O2S2 and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide
PubChem CID11855580
Molecular FormulaC19H23FN2O2S2
Molecular Weight394.54 g/mol
Exact Mass394.12
IUPAC NameN-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide
SMILESCC(C)c1ccc(CC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C19H23FN2O2S2/c1-13(2)16-7-4-14(5-8-16)11-19(25)21-12-15-6-9-18(17(20)10-15)22-26(3,23)24/h4-10,13,22H,11-12H2,1-3H3,(H,21,25)
InChIKeyGADMDHLBFKVUTC-UHFFFAOYSA-N
XLogP3.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.98
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

2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579
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
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-(naphthalen-2-ylmethyl)propanamide
CID 57391194
(E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
CID 11855578
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[(4-iodophenyl)methyl]propanamide
CID 57403413
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
N-[3-(4-chlorophenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11292857
2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
CID 11856129
2-[3-fluoro-4-(methanesulfonamido)phenyl]acetamide
CID 68721183
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide?
The IUPAC name of N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide (CID 11855580) is N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide.
What is the SMILES notation for N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide?
The canonical SMILES for N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide is CC(C)c1ccc(CC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide?
The InChIKey is GADMDHLBFKVUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2S2/c1-13(2)16-7-4-14(5-8-16)11-19(25)21-12-15-6-9-18(17(20)10-15)22-26(3,23)24/h4-10,13,22H,11-12H2,1-3H3,(H,21,25).
What are the key properties of N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide?
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide has a molecular weight of 394.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide is sourced from PubChem (CID 11855580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).