N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide

C17H17F2NO4S — CID 4024378

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(SC(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C17H17F2NO4S/c1-22-13-8-10(9-14(23-2)15(13)24-3)16(21)20-11-4-6-12(7-5-11)25-17(18)19/h4-9,17H,1-3H3,(H,20,21)
InChIKeyPRFQJUGXVLXNEQ-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.28
Rot. Bonds7

About N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide

N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 4024378) has the molecular formula C17H17F2NO4S and a molecular weight of 369.39 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide
PubChem CID4024378
Molecular FormulaC17H17F2NO4S
Molecular Weight369.39 g/mol
Exact Mass369.08
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(SC(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C17H17F2NO4S/c1-22-13-8-10(9-14(23-2)15(13)24-3)16(21)20-11-4-6-12(7-5-11)25-17(18)19/h4-9,17H,1-3H3,(H,20,21)
InChIKeyPRFQJUGXVLXNEQ-UHFFFAOYSA-N
XLogP4.28
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4-ethoxy-5-methoxybenzamide
CID 26908340
N-[4-(difluoromethylsulfanyl)phenyl]-4-ethoxy-3-methoxybenzamide
CID 26908446
N-(3-chloro-4-methoxyphenyl)-4-(difluoromethylsulfanyl)benzamide
CID 24616144
N-(4-chlorophenyl)-3,4,5-trimethoxybenzamide
CID 692739
N-[4-(1-hydroxyethyl)phenyl]-3,4,5-trimethoxybenzamide
CID 91676904
3,4,5-trimethoxy-N-[4-(2-methylpropylamino)phenyl]benzamide
CID 112980351
3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 17193980
4-(difluoromethylsulfanyl)-N-(6-methoxy-3-pyridinyl)benzamide
CID 42030650
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 8701232
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2360241

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide (CID 4024378) is N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc(SC(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is PRFQJUGXVLXNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO4S/c1-22-13-8-10(9-14(23-2)15(13)24-3)16(21)20-11-4-6-12(7-5-11)25-17(18)19/h4-9,17H,1-3H3,(H,20,21).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide?
N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 369.39 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4024378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).