N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine

C21H37N3O4S — CID 42097401

IUPACN-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine
SMILESCOCCn1c(CN(C)C[C@H]2CCCCO2)cnc1S(=O)(=O)C1CCCCCC1
InChIInChI=1S/C21H37N3O4S/c1-23(17-19-9-7-8-13-28-19)16-18-15-22-21(24(18)12-14-27-2)29(25,26)20-10-5-3-4-6-11-20/h15,19-20H,3-14,16-17H2,1-2H3/t19-/m1/s1
InChIKeyLMJWWAWLKMRMNJ-LJQANCHMSA-N
MW427.61 g/mol
LogP3.03
Rot. Bonds9

About N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine

N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine (PubChem CID 42097401) has the molecular formula C21H37N3O4S and a molecular weight of 427.61 g/mol. Its IUPAC name is N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine
PubChem CID42097401
Molecular FormulaC21H37N3O4S
Molecular Weight427.61 g/mol
Exact Mass427.25
IUPAC NameN-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine
SMILESCOCCn1c(CN(C)C[C@H]2CCCCO2)cnc1S(=O)(=O)C1CCCCCC1
InChIInChI=1S/C21H37N3O4S/c1-23(17-19-9-7-8-13-28-19)16-18-15-22-21(24(18)12-14-27-2)29(25,26)20-10-5-3-4-6-11-20/h15,19-20H,3-14,16-17H2,1-2H3/t19-/m1/s1
InChIKeyLMJWWAWLKMRMNJ-LJQANCHMSA-N
XLogP3.03
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 45238384
N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 42596519
N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine
CID 45185255
2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]ethanol
CID 42596697
N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-4-yl)ethanamine
CID 42513639
N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
CID 45184473
N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-(cyclopropylmethyl)propan-1-amine
CID 25286342
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98432304
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-piperidin-1-ylethanamine
CID 45208091
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-(oxan-4-yl)ethanamine
CID 45236170
(1R)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 26390716
N,N-dimethyl-5-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]pyrimidin-2-amine
CID 99576651

Frequently Asked Questions

What is the IUPAC name of N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine?
The IUPAC name of N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine (CID 42097401) is N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine.
What is the SMILES notation for N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine?
The canonical SMILES for N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine is COCCn1c(CN(C)C[C@H]2CCCCO2)cnc1S(=O)(=O)C1CCCCCC1.
What is the InChIKey of N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine?
The InChIKey is LMJWWAWLKMRMNJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H37N3O4S/c1-23(17-19-9-7-8-13-28-19)16-18-15-22-21(24(18)12-14-27-2)29(25,26)20-10-5-3-4-6-11-20/h15,19-20H,3-14,16-17H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine?
N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine has a molecular weight of 427.61 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine is sourced from PubChem (CID 42097401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).