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

C24H30FN3O3S — CID 118022766

IUPACN-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide
SMILESCN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)CC4CC4)C3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H30FN3O3S/c1-26-22-14-31-24-11-21(25)23(10-20(24)19(22)9-16-5-3-2-4-6-16)28-12-18(13-28)27-32(29,30)15-17-7-8-17/h2-6,10-11,17-19,22,26-27H,7-9,12-15H2,1H3/t19-,22+/m0/s1
InChIKeyBOABKZGNZKTRFI-SIKLNZKXSA-N
MW459.59 g/mol
LogP2.65
Rot. Bonds8

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

N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide (PubChem CID 118022766) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 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-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide
PubChem CID118022766
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC NameN-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide
SMILESCN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)CC4CC4)C3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H30FN3O3S/c1-26-22-14-31-24-11-21(25)23(10-20(24)19(22)9-16-5-3-2-4-6-16)28-12-18(13-28)27-32(29,30)15-17-7-8-17/h2-6,10-11,17-19,22,26-27H,7-9,12-15H2,1H3/t19-,22+/m0/s1
InChIKeyBOABKZGNZKTRFI-SIKLNZKXSA-N
XLogP2.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.65
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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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-cyclopropylmethanesulfonamide?
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-cyclopropylmethanesulfonamide (CID 118022766) is N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide.
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-cyclopropylmethanesulfonamide?
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-cyclopropylmethanesulfonamide is CN[C@@H]1COc2cc(F)c(N3CC(NS(=O)(=O)CC4CC4)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-cyclopropylmethanesulfonamide?
The InChIKey is BOABKZGNZKTRFI-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-26-22-14-31-24-11-21(25)23(10-20(24)19(22)9-16-5-3-2-4-6-16)28-12-18(13-28)27-32(29,30)15-17-7-8-17/h2-6,10-11,17-19,22,26-27H,7-9,12-15H2,1H3/t19-,22+/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-cyclopropylmethanesulfonamide?
N-[1-[(3S,4S)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide has a molecular weight of 459.59 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-cyclopropylmethanesulfonamide is sourced from PubChem (CID 118022766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).