N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

C21H25N3O4S — CID 90619237

IUPACN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C21H25N3O4S/c1-14-11-19(27-3)20(12-15(14)2)29(25,26)22-13-16-7-6-10-24(16)21-23-17-8-4-5-9-18(17)28-21/h4-5,8-9,11-12,16,22H,6-7,10,13H2,1-3H3
InChIKeyHZTUZISDRQVCTR-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.40
Rot. Bonds6

About N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 90619237) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID90619237
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C21H25N3O4S/c1-14-11-19(27-3)20(12-15(14)2)29(25,26)22-13-16-7-6-10-24(16)21-23-17-8-4-5-9-18(17)28-21/h4-5,8-9,11-12,16,22H,6-7,10,13H2,1-3H3
InChIKeyHZTUZISDRQVCTR-UHFFFAOYSA-N
XLogP3.40
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90619223
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide
CID 90619265
methyl 2-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]acetate
CID 90619298
methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
CID 90619259
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methylphenoxy)benzenesulfonamide
CID 90619295
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90619256
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 90619279
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 90618920
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide
CID 90618991
N-[[1-(1,3-benzoxazol-2-yl)piperidin-2-yl]methyl]-2-methoxyethanamine
CID 62585619
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(4-tert-butylphenyl)sulfonylamino]acetamide
CID 90618963

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 90619237) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NCC1CCCN1c1nc2ccccc2o1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is HZTUZISDRQVCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-14-11-19(27-3)20(12-15(14)2)29(25,26)22-13-16-7-6-10-24(16)21-23-17-8-4-5-9-18(17)28-21/h4-5,8-9,11-12,16,22H,6-7,10,13H2,1-3H3.
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 415.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 90619237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).