4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide

C22H22ClF2N3O4S — CID 67314440

IUPAC4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1cc(F)c(-c2ncon2)cc1F)[C@H]1CCCC[C@@H]1CO
InChIInChI=1S/C22H22ClF2N3O4S/c23-16-5-7-17(8-6-16)33(30,31)28(21-4-2-1-3-14(21)12-29)11-15-9-20(25)18(10-19(15)24)22-26-13-32-27-22/h5-10,13-14,21,29H,1-4,11-12H2/t14-,21+/m1/s1
InChIKeyNGIBBBSBUARDAF-SZNDQCEHSA-N
MW497.95 g/mol
LogP4.41
Rot. Bonds7

About 4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide

4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide (PubChem CID 67314440) has the molecular formula C22H22ClF2N3O4S and a molecular weight of 497.95 g/mol. Its IUPAC name is 4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
PubChem CID67314440
Molecular FormulaC22H22ClF2N3O4S
Molecular Weight497.95 g/mol
Exact Mass497.10
IUPAC Name4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1cc(F)c(-c2ncon2)cc1F)[C@H]1CCCC[C@@H]1CO
InChIInChI=1S/C22H22ClF2N3O4S/c23-16-5-7-17(8-6-16)33(30,31)28(21-4-2-1-3-14(21)12-29)11-15-9-20(25)18(10-19(15)24)22-26-13-32-27-22/h5-10,13-14,21,29H,1-4,11-12H2/t14-,21+/m1/s1
InChIKeyNGIBBBSBUARDAF-SZNDQCEHSA-N
XLogP4.41
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide (CID 67314440) is 4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1cc(F)c(-c2ncon2)cc1F)[C@H]1CCCC[C@@H]1CO.
What is the InChIKey of 4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The InChIKey is NGIBBBSBUARDAF-SZNDQCEHSA-N. The full InChI is InChI=1S/C22H22ClF2N3O4S/c23-16-5-7-17(8-6-16)33(30,31)28(21-4-2-1-3-14(21)12-29)11-15-9-20(25)18(10-19(15)24)22-26-13-32-27-22/h5-10,13-14,21,29H,1-4,11-12H2/t14-,21+/m1/s1.
What are the key properties of 4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide has a molecular weight of 497.95 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 67314440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).