N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide

C18H16ClF4NOS — CID 134092373

IUPACN-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide
SMILESCC(C)(CSc1c(F)c(F)cc(F)c1F)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF4NOS/c1-18(2,17(25)24-8-10-3-5-11(19)6-4-10)9-26-16-14(22)12(20)7-13(21)15(16)23/h3-7H,8-9H2,1-2H3,(H,24,25)
InChIKeyJRMBFFMQULTOCC-UHFFFAOYSA-N
MW405.84 g/mol
LogP5.33
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide

N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide (PubChem CID 134092373) has the molecular formula C18H16ClF4NOS and a molecular weight of 405.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide
PubChem CID134092373
Molecular FormulaC18H16ClF4NOS
Molecular Weight405.84 g/mol
Exact Mass405.06
IUPAC NameN-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide
SMILESCC(C)(CSc1c(F)c(F)cc(F)c1F)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF4NOS/c1-18(2,17(25)24-8-10-3-5-11(19)6-4-10)9-26-16-14(22)12(20)7-13(21)15(16)23/h3-7H,8-9H2,1-2H3,(H,24,25)
InChIKeyJRMBFFMQULTOCC-UHFFFAOYSA-N
XLogP5.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.84
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(4-chlorophenyl)methyl]-2,2-dimethylpropanamide
CID 19429474
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylpropanamide
CID 115154630
N-[(4-chlorophenyl)methyl]-N'-(3-fluorophenyl)-2,2-dimethylpropanediamide
CID 108962863
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266643
N-[(4-chlorophenyl)methyl]-3,5-difluoro-4-(methylamino)benzamide
CID 63183628
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 62539285
2-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 110437648
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958370
2-(tert-butylamino)-N-[(4-chlorophenyl)methyl]acetamide
CID 78907391

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide (CID 134092373) is N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide is CC(C)(CSc1c(F)c(F)cc(F)c1F)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide?
The InChIKey is JRMBFFMQULTOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4NOS/c1-18(2,17(25)24-8-10-3-5-11(19)6-4-10)9-26-16-14(22)12(20)7-13(21)15(16)23/h3-7H,8-9H2,1-2H3,(H,24,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide?
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide has a molecular weight of 405.84 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 134092373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).