N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide

C20H23N3O4S — CID 53094849

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCOc1cc(-c2cc(C)no2)ccc1S(=O)(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H23N3O4S/c1-14-11-18(27-22-14)16-7-10-20(19(12-16)26-4)28(24,25)21-13-15-5-8-17(9-6-15)23(2)3/h5-12,21H,13H2,1-4H3
InChIKeyJLIZVHVSSPDYCD-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.20
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 53094849) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID53094849
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCOc1cc(-c2cc(C)no2)ccc1S(=O)(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H23N3O4S/c1-14-11-18(27-22-14)16-7-10-20(19(12-16)26-4)28(24,25)21-13-15-5-8-17(9-6-15)23(2)3/h5-12,21H,13H2,1-4H3
InChIKeyJLIZVHVSSPDYCD-UHFFFAOYSA-N
XLogP3.20
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20934937
2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 20934938
2-methyl-4-(3-methyl-1,2-oxazol-5-yl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 53094982
2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)-N-(2-phenylpropyl)benzenesulfonamide
CID 53094821
2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 20936139
N-(3,4-dimethylphenyl)-2-methoxy-N-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20936124
N-[4-[[2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 53094837
N-(4-bromo-2-fluorophenyl)-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 53094791
N-(3-chloro-2-methylphenyl)-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 53094799
N-(1-benzylpiperidin-4-yl)-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 53009437
N-[3-(azepan-1-yl)propyl]-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20936121
2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 53094757

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 53094849) is N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is COc1cc(-c2cc(C)no2)ccc1S(=O)(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is JLIZVHVSSPDYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-14-11-18(27-22-14)16-7-10-20(19(12-16)26-4)28(24,25)21-13-15-5-8-17(9-6-15)23(2)3/h5-12,21H,13H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 53094849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).