N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide

C20H20ClF2NO2S — CID 121364104

IUPACN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S[C@H]2CCCC[C@H](O)C2)c1
InChIInChI=1S/C20H20ClF2NO2S/c21-16-10-13(6-8-17(16)22)24-20(26)12-5-7-18(23)19(9-12)27-15-4-2-1-3-14(25)11-15/h5-10,14-15,25H,1-4,11H2,(H,24,26)/t14-,15-/m0/s1
InChIKeyUDVQOORANLTBGX-GJZGRUSLSA-N
MW411.90 g/mol
LogP5.66
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide (PubChem CID 121364104) has the molecular formula C20H20ClF2NO2S and a molecular weight of 411.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
PubChem CID121364104
Molecular FormulaC20H20ClF2NO2S
Molecular Weight411.90 g/mol
Exact Mass411.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S[C@H]2CCCC[C@H](O)C2)c1
InChIInChI=1S/C20H20ClF2NO2S/c21-16-10-13(6-8-17(16)22)24-20(26)12-5-7-18(23)19(9-12)27-15-4-2-1-3-14(25)11-15/h5-10,14-15,25H,1-4,11H2,(H,24,26)/t14-,15-/m0/s1
InChIKeyUDVQOORANLTBGX-GJZGRUSLSA-N
XLogP5.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.90
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121370723
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid
CID 121364084
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-ethenylbenzamide
CID 121391197
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
CID 121370731
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-propylbenzamide
CID 121391204
N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide
CID 121391203
4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide
CID 121391201
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
4-chloro-3-cyclohexylsulfanyl-N-(3-fluorophenyl)benzamide
CID 145366635
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide (CID 121364104) is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S[C@H]2CCCC[C@H](O)C2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide?
The InChIKey is UDVQOORANLTBGX-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H20ClF2NO2S/c21-16-10-13(6-8-17(16)22)24-20(26)12-5-7-18(23)19(9-12)27-15-4-2-1-3-14(25)11-15/h5-10,14-15,25H,1-4,11H2,(H,24,26)/t14-,15-/m0/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide?
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide has a molecular weight of 411.90 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide is sourced from PubChem (CID 121364104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).