N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide

C16H21N3O3S — CID 71997551

IUPACN-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCOCC1)NCc1cccc(-n2ccnc2)c1
InChIInChI=1S/C16H21N3O3S/c20-23(21,12-14-4-8-22-9-5-14)18-11-15-2-1-3-16(10-15)19-7-6-17-13-19/h1-3,6-7,10,13-14,18H,4-5,8-9,11-12H2
InChIKeyHASVCRBBYLRJDW-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.72
Rot. Bonds6

About N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide

N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide (PubChem CID 71997551) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide
PubChem CID71997551
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCOCC1)NCc1cccc(-n2ccnc2)c1
InChIInChI=1S/C16H21N3O3S/c20-23(21,12-14-4-8-22-9-5-14)18-11-15-2-1-3-16(10-15)19-7-6-17-13-19/h1-3,6-7,10,13-14,18H,4-5,8-9,11-12H2
InChIKeyHASVCRBBYLRJDW-UHFFFAOYSA-N
XLogP1.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide?
The IUPAC name of N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide (CID 71997551) is N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide is O=S(=O)(CC1CCOCC1)NCc1cccc(-n2ccnc2)c1.
What is the InChIKey of N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide?
The InChIKey is HASVCRBBYLRJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c20-23(21,12-14-4-8-22-9-5-14)18-11-15-2-1-3-16(10-15)19-7-6-17-13-19/h1-3,6-7,10,13-14,18H,4-5,8-9,11-12H2.
What are the key properties of N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide?
N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide has a molecular weight of 335.43 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 71997551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).