N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid

About N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid

N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid (PubChem CID 166599041) has the molecular formula C20H27N3O7S and a molecular weight of 453.52 g/mol. Its IUPAC name is N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid.

Molecular Properties

Compound Name	N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
PubChem CID	166599041
Molecular Formula	C20H27N3O7S
Molecular Weight	453.52 g/mol
Exact Mass	453.16
IUPAC Name	N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
SMILES	Cc1cc2c(cc1-c1nccn1[C@@H]1COC[C@H]1CS(=O)(=O)N(C)C)OCCO2.O=CO
InChI	InChI=1S/C19H25N3O5S.CH2O2/c1-13-8-17-18(27-7-6-26-17)9-15(13)19-20-4-5-22(19)16-11-25-10-14(16)12-28(23,24)21(2)3;2-1-3/h4-5,8-9,14,16H,6-7,10-12H2,1-3H3;1H,(H,2,3)/t14-,16+;/m0./s1
InChIKey	YVDHCTVGPDLIFV-KUARMEPBSA-N
XLogP	1.41
TPSA	120.19 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?

The IUPAC name of N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid (CID 166599041) is N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid.

What is the SMILES notation for N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?

The canonical SMILES for N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid is Cc1cc2c(cc1-c1nccn1[C@@H]1COC[C@H]1CS(=O)(=O)N(C)C)OCCO2.O=CO.

What is the InChIKey of N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?

The InChIKey is YVDHCTVGPDLIFV-KUARMEPBSA-N. The full InChI is InChI=1S/C19H25N3O5S.CH2O2/c1-13-8-17-18(27-7-6-26-17)9-15(13)19-20-4-5-22(19)16-11-25-10-14(16)12-28(23,24)21(2)3;2-1-3/h4-5,8-9,14,16H,6-7,10-12H2,1-3H3;1H,(H,2,3)/t14-,16+;/m0./s1.

What are the key properties of N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?

N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid has a molecular weight of 453.52 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid is sourced from PubChem (CID 166599041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).