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

C24H28FN5O3S — CID 118023844

IUPACN-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylpyrazole-4-sulfonamide
SMILESCN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)c4cnn(C)c4)C3)cc2[C@H]1Cc1ccccc1
InChIInChI=1S/C24H28FN5O3S/c1-26-22-15-33-24-10-21(25)23(9-20(24)19(22)8-16-6-4-3-5-7-16)30-12-17(13-30)28-34(31,32)18-11-27-29(2)14-18/h3-7,9-11,14,17,19,22,26,28H,8,12-13,15H2,1-2H3/t19-,22-/m1/s1
InChIKeySEBUFIINXAJFCL-DENIHFKCSA-N
MW485.59 g/mol
LogP2.03
Rot. Bonds7

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

N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 118023844) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 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-methylpyrazole-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-methylpyrazole-4-sulfonamide
PubChem CID118023844
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC NameN-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylpyrazole-4-sulfonamide
SMILESCN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)c4cnn(C)c4)C3)cc2[C@H]1Cc1ccccc1
InChIInChI=1S/C24H28FN5O3S/c1-26-22-15-33-24-10-21(25)23(9-20(24)19(22)8-16-6-4-3-5-7-16)30-12-17(13-30)28-34(31,32)18-11-27-29(2)14-18/h3-7,9-11,14,17,19,22,26,28H,8,12-13,15H2,1-2H3/t19-,22-/m1/s1
InChIKeySEBUFIINXAJFCL-DENIHFKCSA-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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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-methylpyrazole-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-methylpyrazole-4-sulfonamide (CID 118023844) is N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylpyrazole-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-methylpyrazole-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-methylpyrazole-4-sulfonamide is CN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)c4cnn(C)c4)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-methylpyrazole-4-sulfonamide?
The InChIKey is SEBUFIINXAJFCL-DENIHFKCSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-26-22-15-33-24-10-21(25)23(9-20(24)19(22)8-16-6-4-3-5-7-16)30-12-17(13-30)28-34(31,32)18-11-27-29(2)14-18/h3-7,9-11,14,17,19,22,26,28H,8,12-13,15H2,1-2H3/t19-,22-/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-methylpyrazole-4-sulfonamide?
N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylpyrazole-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,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 118023844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).