4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide

C24H26ClN3O4S — CID 11684539

IUPAC4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide
SMILESCC1(C)CCNC(=O)[C@H](N(Cc2ccc(-c3ccno3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H26ClN3O4S/c1-24(2)12-14-26-23(29)21(15-24)28(33(30,31)20-9-7-19(25)8-10-20)16-17-3-5-18(6-4-17)22-11-13-27-32-22/h3-11,13,21H,12,14-16H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyABBVZNLRVRNKDJ-OAQYLSRUSA-N
MW488.01 g/mol
LogP4.49
Rot. Bonds6

About 4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide

4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 11684539) has the molecular formula C24H26ClN3O4S and a molecular weight of 488.01 g/mol. Its IUPAC name is 4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide
PubChem CID11684539
Molecular FormulaC24H26ClN3O4S
Molecular Weight488.01 g/mol
Exact Mass487.13
IUPAC Name4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide
SMILESCC1(C)CCNC(=O)[C@H](N(Cc2ccc(-c3ccno3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H26ClN3O4S/c1-24(2)12-14-26-23(29)21(15-24)28(33(30,31)20-9-7-19(25)8-10-20)16-17-3-5-18(6-4-17)22-11-13-27-32-22/h3-11,13,21H,12,14-16H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyABBVZNLRVRNKDJ-OAQYLSRUSA-N
XLogP4.49
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide (CID 11684539) is 4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide is CC1(C)CCNC(=O)[C@H](N(Cc2ccc(-c3ccno3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is ABBVZNLRVRNKDJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26ClN3O4S/c1-24(2)12-14-26-23(29)21(15-24)28(33(30,31)20-9-7-19(25)8-10-20)16-17-3-5-18(6-4-17)22-11-13-27-32-22/h3-11,13,21H,12,14-16H2,1-2H3,(H,26,29)/t21-/m1/s1.
What are the key properties of 4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide?
4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 488.01 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 11684539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).