N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide

C24H31N3O3S — CID 118023151

IUPACN-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide
SMILESCN[C@H]1COc2ccc(N3CC(NS(=O)(=O)CC4CC4)C3)cc2[C@H]1Cc1ccccc1
InChIInChI=1S/C24H31N3O3S/c1-25-23-15-30-24-10-9-20(12-22(24)21(23)11-17-5-3-2-4-6-17)27-13-19(14-27)26-31(28,29)16-18-7-8-18/h2-6,9-10,12,18-19,21,23,25-26H,7-8,11,13-16H2,1H3/t21-,23+/m1/s1
InChIKeyVUJMFMOKCVWOMZ-GGAORHGYSA-N
MW441.60 g/mol
LogP2.51
Rot. Bonds8

About N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide

N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide (PubChem CID 118023151) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide
PubChem CID118023151
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide
SMILESCN[C@H]1COc2ccc(N3CC(NS(=O)(=O)CC4CC4)C3)cc2[C@H]1Cc1ccccc1
InChIInChI=1S/C24H31N3O3S/c1-25-23-15-30-24-10-9-20(12-22(24)21(23)11-17-5-3-2-4-6-17)27-13-19(14-27)26-31(28,29)16-18-7-8-18/h2-6,9-10,12,18-19,21,23,25-26H,7-8,11,13-16H2,1H3/t21-,23+/m1/s1
InChIKeyVUJMFMOKCVWOMZ-GGAORHGYSA-N
XLogP2.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
CID 118023744
N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
CID 118023343
1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine
CID 147213439
N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide
CID 71245327
N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylpyrazole-4-sulfonamide
CID 118023844
ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate
CID 149079669
1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine
CID 118024993
N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71245618
N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71245486
1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine
CID 118024628
N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71245593
N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 159662109

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide (CID 118023151) is N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide is CN[C@H]1COc2ccc(N3CC(NS(=O)(=O)CC4CC4)C3)cc2[C@H]1Cc1ccccc1.
What is the InChIKey of N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide?
The InChIKey is VUJMFMOKCVWOMZ-GGAORHGYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-25-23-15-30-24-10-9-20(12-22(24)21(23)11-17-5-3-2-4-6-17)27-13-19(14-27)26-31(28,29)16-18-7-8-18/h2-6,9-10,12,18-19,21,23,25-26H,7-8,11,13-16H2,1H3/t21-,23+/m1/s1.
What are the key properties of N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide?
N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide has a molecular weight of 441.60 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 118023151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).