4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide

C23H26ClN3O4S — CID 67314623

IUPAC4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ncon2)cc1)[C@H]1CCCCC[C@H]1CO
InChIInChI=1S/C23H26ClN3O4S/c24-20-10-12-21(13-11-20)32(29,30)27(22-5-3-1-2-4-19(22)15-28)14-17-6-8-18(9-7-17)23-25-16-31-26-23/h6-13,16,19,22,28H,1-5,14-15H2/t19-,22-/m0/s1
InChIKeyJOERZISTFSZATJ-UGKGYDQZSA-N
MW476.00 g/mol
LogP4.52
Rot. Bonds7

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

4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 67314623) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide
PubChem CID67314623
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ncon2)cc1)[C@H]1CCCCC[C@H]1CO
InChIInChI=1S/C23H26ClN3O4S/c24-20-10-12-21(13-11-20)32(29,30)27(22-5-3-1-2-4-19(22)15-28)14-17-6-8-18(9-7-17)23-25-16-31-26-23/h6-13,16,19,22,28H,1-5,14-15H2/t19-,22-/m0/s1
InChIKeyJOERZISTFSZATJ-UGKGYDQZSA-N
XLogP4.52
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide
CID 67315189
4-chloro-N-cyclopentyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide
CID 70221445
4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 67314555
4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 67314440
4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide
CID 141280571
4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 67314498
4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide
CID 66669609
[(1R,2R)-2-aminocyclopentyl]methanol;4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]benzenesulfonamide;4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]benzenesulfonamide;4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide;4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 161208555
4-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-(2-methylcyclohexyl)benzenesulfonamide
CID 87374442
4-[[(4-chlorophenyl)sulfonyl-(2-methylcyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 78107818
4-[[[(2R)-2-carbamoylcyclohexyl]-(4-chlorophenyl)sulfonylamino]methyl]-N-ethylbenzamide
CID 90892860
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide
CID 67195742

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide (CID 67314623) is 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ncon2)cc1)[C@H]1CCCCC[C@H]1CO.
What is the InChIKey of 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is JOERZISTFSZATJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c24-20-10-12-21(13-11-20)32(29,30)27(22-5-3-1-2-4-19(22)15-28)14-17-6-8-18(9-7-17)23-25-16-31-26-23/h6-13,16,19,22,28H,1-5,14-15H2/t19-,22-/m0/s1.
What are the key properties of 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide?
4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 476.00 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 67314623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).