N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide

C24H28FN5O3S — CID 118023755

IUPACN-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)c4cn(C)cn4)C3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H28FN5O3S/c1-26-21-14-33-23-10-20(25)22(9-19(23)18(21)8-16-6-4-3-5-7-16)30-11-17(12-30)28-34(31,32)24-13-29(2)15-27-24/h3-7,9-10,13,15,17-18,21,26,28H,8,11-12,14H2,1-2H3/t18-,21+/m0/s1
InChIKeyWPRVDXXCPHFSTL-GHTZIAJQSA-N
MW485.59 g/mol
LogP2.03
Rot. Bonds7

About N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide

N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 118023755) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
PubChem CID118023755
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC NameN-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)c4cn(C)cn4)C3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H28FN5O3S/c1-26-21-14-33-23-10-20(25)22(9-19(23)18(21)8-16-6-4-3-5-7-16)30-11-17(12-30)28-34(31,32)24-13-29(2)15-27-24/h3-7,9-10,13,15,17-18,21,26,28H,8,11-12,14H2,1-2H3/t18-,21+/m0/s1
InChIKeyWPRVDXXCPHFSTL-GHTZIAJQSA-N
XLogP2.03
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 124005730
N-[1-[3-(azetidin-1-yl)-4-benzyl-chroman-6-yl]azetidin-3-yl]-1-methyl-imidazole-4-sulfonamide
CID 91754453
US9656955, Example 744
CID 90404551
US9656955, Example 349
CID 90404989
US9656955, Example 672
CID 90405038
US9656955, Example 667
CID 90405830
US9656955, Example 102
CID 90406717
US9656955, Example 670
CID 90406927
trans-N-(1-(4-benzyl-7-fluoro-3-(methylamino)chroman-6-yl)azetidin-3-yl)-1-methyl-1H-imidazole-4-sulfonamide
CID 118023150
trans-N-(1-(4-benzyl-7-fluoro-3-(methylamino)chroman-6-yl)azetidin-3-yl)-1-methyl-1H-1,2,3-triazole-4-sulfonamide
CID 118023484
Cis-N-(1-(4-benzyl-7-fluoro-3-(methylamino)chroman-6-yl)azetidin-3-yl)-1-methyl-1H-1,2,3-triazole-4-sulfonamide
CID 118023845
Cis-N-(1-(3-(azetidin-1-yl)-4-benzyl-7-fluorochroman-6-yl)azetidin-3-yl)-1-ethyl-1H-1,2,3-triazole-4-sulfonamide
CID 118023854

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide (CID 118023755) is N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide is CN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)c4cn(C)cn4)C3)cc2[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is WPRVDXXCPHFSTL-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-26-21-14-33-23-10-20(25)22(9-19(23)18(21)8-16-6-4-3-5-7-16)30-11-17(12-30)28-34(31,32)24-13-29(2)15-27-24/h3-7,9-10,13,15,17-18,21,26,28H,8,11-12,14H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 485.59 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 118023755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).