N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide

C24H29N3O3S — CID 172505832

IUPACN-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide
SMILESCc1cccc(C(c2cccc(NS(=O)(=O)CC3CCCCO3)c2)c2cnc[nH]2)c1C
InChIInChI=1S/C24H29N3O3S/c1-17-7-5-11-22(18(17)2)24(23-14-25-16-26-23)19-8-6-9-20(13-19)27-31(28,29)15-21-10-3-4-12-30-21/h5-9,11,13-14,16,21,24,27H,3-4,10,12,15H2,1-2H3,(H,25,26)
InChIKeyMGVWALJJYSFMHB-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.52
Rot. Bonds7

About N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide

N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide (PubChem CID 172505832) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide
PubChem CID172505832
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide
SMILESCc1cccc(C(c2cccc(NS(=O)(=O)CC3CCCCO3)c2)c2cnc[nH]2)c1C
InChIInChI=1S/C24H29N3O3S/c1-17-7-5-11-22(18(17)2)24(23-14-25-16-26-23)19-8-6-9-20(13-19)27-31(28,29)15-21-10-3-4-12-30-21/h5-9,11,13-14,16,21,24,27H,3-4,10,12,15H2,1-2H3,(H,25,26)
InChIKeyMGVWALJJYSFMHB-UHFFFAOYSA-N
XLogP4.52
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide?
The IUPAC name of N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide (CID 172505832) is N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide.
What is the SMILES notation for N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide?
The canonical SMILES for N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide is Cc1cccc(C(c2cccc(NS(=O)(=O)CC3CCCCO3)c2)c2cnc[nH]2)c1C.
What is the InChIKey of N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide?
The InChIKey is MGVWALJJYSFMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-17-7-5-11-22(18(17)2)24(23-14-25-16-26-23)19-8-6-9-20(13-19)27-31(28,29)15-21-10-3-4-12-30-21/h5-9,11,13-14,16,21,24,27H,3-4,10,12,15H2,1-2H3,(H,25,26).
What are the key properties of N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide?
N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide has a molecular weight of 439.58 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide is sourced from PubChem (CID 172505832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).