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

C23H26ClN3O4S — CID 67315189

IUPAC4-chloro-N-[(1S,2S)-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+/m1/s1
InChIKeyJOERZISTFSZATJ-KNQAVFIVSA-N
MW476.00 g/mol
LogP4.52
Rot. Bonds7

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

4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 67315189) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide
PubChem CID67315189
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name4-chloro-N-[(1S,2S)-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+/m1/s1
InChIKeyJOERZISTFSZATJ-KNQAVFIVSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide (CID 67315189) is 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S,2S)-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,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is JOERZISTFSZATJ-KNQAVFIVSA-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+/m1/s1.
What are the key properties of 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide?
4-chloro-N-[(1S,2S)-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,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 67315189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).