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

C23H27FN6O3S — CID 118023484

IUPACN-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide
SMILESCN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)c4cn(C)nn4)C3)cc2[C@H]1Cc1ccccc1
InChIInChI=1S/C23H27FN6O3S/c1-25-20-14-33-22-10-19(24)21(9-18(22)17(20)8-15-6-4-3-5-7-15)30-11-16(12-30)27-34(31,32)23-13-29(2)28-26-23/h3-7,9-10,13,16-17,20,25,27H,8,11-12,14H2,1-2H3/t17-,20-/m1/s1
InChIKeyWDXXPFPELAASII-YLJYHZDGSA-N
MW486.57 g/mol
LogP1.43
Rot. Bonds7

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

N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide (PubChem CID 118023484) has the molecular formula C23H27FN6O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide
PubChem CID118023484
Molecular FormulaC23H27FN6O3S
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC NameN-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide
SMILESCN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)c4cn(C)nn4)C3)cc2[C@H]1Cc1ccccc1
InChIInChI=1S/C23H27FN6O3S/c1-25-20-14-33-22-10-19(24)21(9-18(22)17(20)8-15-6-4-3-5-7-15)30-11-16(12-30)27-34(31,32)23-13-29(2)28-26-23/h3-7,9-10,13,16-17,20,25,27H,8,11-12,14H2,1-2H3/t17-,20-/m1/s1
InChIKeyWDXXPFPELAASII-YLJYHZDGSA-N
XLogP1.43
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide?
The IUPAC name of N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide (CID 118023484) is N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide?
The canonical SMILES for N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide is CN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)c4cn(C)nn4)C3)cc2[C@H]1Cc1ccccc1.
What is the InChIKey of N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide?
The InChIKey is WDXXPFPELAASII-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H27FN6O3S/c1-25-20-14-33-22-10-19(24)21(9-18(22)17(20)8-15-6-4-3-5-7-15)30-11-16(12-30)27-34(31,32)23-13-29(2)28-26-23/h3-7,9-10,13,16-17,20,25,27H,8,11-12,14H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide?
N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide has a molecular weight of 486.57 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide is sourced from PubChem (CID 118023484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).