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

C27H28F2N4O3S — CID 118023788

IUPACN-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide
SMILESO=S(=O)(NC1CN(c2cc3c(cc2F)OC[C@@H](N2CCC2)[C@H]3Cc2ccccc2)C1)c1cccnc1F
InChIInChI=1S/C27H28F2N4O3S/c28-22-14-25-21(20(12-18-6-2-1-3-7-18)24(17-36-25)32-10-5-11-32)13-23(22)33-15-19(16-33)31-37(34,35)26-8-4-9-30-27(26)29/h1-4,6-9,13-14,19-20,24,31H,5,10-12,15-17H2/t20-,24+/m0/s1
InChIKeySBVQXGKVNZWASD-GBXCKJPGSA-N
MW526.61 g/mol
LogP3.32
Rot. Bonds7

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

N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide (PubChem CID 118023788) has the molecular formula C27H28F2N4O3S and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide
PubChem CID118023788
Molecular FormulaC27H28F2N4O3S
Molecular Weight526.61 g/mol
Exact Mass526.19
IUPAC NameN-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide
SMILESO=S(=O)(NC1CN(c2cc3c(cc2F)OC[C@@H](N2CCC2)[C@H]3Cc2ccccc2)C1)c1cccnc1F
InChIInChI=1S/C27H28F2N4O3S/c28-22-14-25-21(20(12-18-6-2-1-3-7-18)24(17-36-25)32-10-5-11-32)13-23(22)33-15-19(16-33)31-37(34,35)26-8-4-9-30-27(26)29/h1-4,6-9,13-14,19-20,24,31H,5,10-12,15-17H2/t20-,24+/m0/s1
InChIKeySBVQXGKVNZWASD-GBXCKJPGSA-N
XLogP3.32
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide?
The IUPAC name of N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide (CID 118023788) is N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide.
What is the SMILES notation for N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide?
The canonical SMILES for N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide is O=S(=O)(NC1CN(c2cc3c(cc2F)OC[C@@H](N2CCC2)[C@H]3Cc2ccccc2)C1)c1cccnc1F.
What is the InChIKey of N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide?
The InChIKey is SBVQXGKVNZWASD-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H28F2N4O3S/c28-22-14-25-21(20(12-18-6-2-1-3-7-18)24(17-36-25)32-10-5-11-32)13-23(22)33-15-19(16-33)31-37(34,35)26-8-4-9-30-27(26)29/h1-4,6-9,13-14,19-20,24,31H,5,10-12,15-17H2/t20-,24+/m0/s1.
What are the key properties of N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide?
N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide has a molecular weight of 526.61 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide is sourced from PubChem (CID 118023788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).