N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide

C33H46F4N2O2S2 — CID 21203392

IUPACN,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide
SMILESCCCCCCCCCCCCCCCCC(C(=O)Nc1ccc(SC(F)F)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C33H46F4N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(30(40)38-25-17-21-27(22-18-25)42-32(34)35)31(41)39-26-19-23-28(24-20-26)43-33(36)37/h17-24,29,32-33H,2-16H2,1H3,(H,38,40)(H,39,41)
InChIKeyVXXXEWVJXYEUEV-UHFFFAOYSA-N
MW642.87 g/mol
LogP11.38
Rot. Bonds23

About N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide

N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide (PubChem CID 21203392) has the molecular formula C33H46F4N2O2S2 and a molecular weight of 642.87 g/mol. Its IUPAC name is N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide.

Molecular Properties

Compound NameN,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide
PubChem CID21203392
Molecular FormulaC33H46F4N2O2S2
Molecular Weight642.87 g/mol
Exact Mass642.29
IUPAC NameN,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide
SMILESCCCCCCCCCCCCCCCCC(C(=O)Nc1ccc(SC(F)F)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C33H46F4N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(30(40)38-25-17-21-27(22-18-25)42-32(34)35)31(41)39-26-19-23-28(24-20-26)43-33(36)37/h17-24,29,32-33H,2-16H2,1H3,(H,38,40)(H,39,41)
InChIKeyVXXXEWVJXYEUEV-UHFFFAOYSA-N
XLogP11.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 78773616
N-[4-(difluoromethylsulfanyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62851819
2-amino-N-[4-(difluoromethylsulfanyl)phenyl]-3-methylpentanamide;hydrochloride
CID 119669009
2-[(4-fluorophenyl)carbamoyl]hexanoic acid
CID 143025847
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496914
2-benzoyl-N-phenylheptanamide
CID 87965233
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
2-ethyl-N-(4-fluorophenyl)heptanamide
CID 130290912
3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
CID 60723044
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 9430753
3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 110010057
2-[[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 18083018

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide?
The IUPAC name of N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide (CID 21203392) is N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide.
What is the SMILES notation for N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide?
The canonical SMILES for N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide is CCCCCCCCCCCCCCCCC(C(=O)Nc1ccc(SC(F)F)cc1)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide?
The InChIKey is VXXXEWVJXYEUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F4N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(30(40)38-25-17-21-27(22-18-25)42-32(34)35)31(41)39-26-19-23-28(24-20-26)43-33(36)37/h17-24,29,32-33H,2-16H2,1H3,(H,38,40)(H,39,41).
What are the key properties of N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide?
N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide has a molecular weight of 642.87 g/mol, XLogP of 11.38, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide is sourced from PubChem (CID 21203392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).