3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide

C15H17F4NO4S — CID 154864603

IUPAC3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide
SMILESO=C(NC1(CO)CCSCC1)c1cc(OC(F)F)cc(OC(F)F)c1
InChIInChI=1S/C15H17F4NO4S/c16-13(17)23-10-5-9(6-11(7-10)24-14(18)19)12(22)20-15(8-21)1-3-25-4-2-15/h5-7,13-14,21H,1-4,8H2,(H,20,22)
InChIKeyNZFVBDRBIYHIPB-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.88
Rot. Bonds7

About 3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide

3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide (PubChem CID 154864603) has the molecular formula C15H17F4NO4S and a molecular weight of 383.36 g/mol. Its IUPAC name is 3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide.

Molecular Properties

Compound Name3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide
PubChem CID154864603
Molecular FormulaC15H17F4NO4S
Molecular Weight383.36 g/mol
Exact Mass383.08
IUPAC Name3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide
SMILESO=C(NC1(CO)CCSCC1)c1cc(OC(F)F)cc(OC(F)F)c1
InChIInChI=1S/C15H17F4NO4S/c16-13(17)23-10-5-9(6-11(7-10)24-14(18)19)12(22)20-15(8-21)1-3-25-4-2-15/h5-7,13-14,21H,1-4,8H2,(H,20,22)
InChIKeyNZFVBDRBIYHIPB-UHFFFAOYSA-N
XLogP2.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(difluoromethoxy)-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 62518563
4-(cyclohexylmethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide
CID 167821623
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclohexyl]benzamide
CID 63186883
N-[1-(hydroxymethyl)cyclopropyl]-3-methoxybenzamide
CID 115764584
N-[4-(hydroxymethyl)thian-4-yl]-3-methyl-2H-indazole-5-carboxamide
CID 126820255
3-chloro-5-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzamide
CID 122569574
4-(difluoromethoxy)-2,6-difluoro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
CID 86975297
3-bromo-5-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 55081283
N-cyclopropyl-3-(difluoromethoxy)-5-hydroxybenzamide
CID 171382840
5-bromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-3-carboxamide
CID 115764922
2,5-dibromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-3-carboxamide
CID 103881099
1-[[[3-(difluoromethoxy)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369254

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide?
The IUPAC name of 3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide (CID 154864603) is 3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide.
What is the SMILES notation for 3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide?
The canonical SMILES for 3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide is O=C(NC1(CO)CCSCC1)c1cc(OC(F)F)cc(OC(F)F)c1.
What is the InChIKey of 3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide?
The InChIKey is NZFVBDRBIYHIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO4S/c16-13(17)23-10-5-9(6-11(7-10)24-14(18)19)12(22)20-15(8-21)1-3-25-4-2-15/h5-7,13-14,21H,1-4,8H2,(H,20,22).
What are the key properties of 3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide?
3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide has a molecular weight of 383.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide is sourced from PubChem (CID 154864603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).