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

C27H29FN4O3S — CID 118023413

IUPACN-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide
SMILESO=S(=O)(NC1CN(c2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CO3)C1)c1cccnc1F
InChIInChI=1S/C27H29FN4O3S/c28-27-26(8-4-11-29-27)36(33,34)30-20-16-32(17-20)21-9-10-25-23(15-21)22(14-19-6-2-1-3-7-19)24(18-35-25)31-12-5-13-31/h1-4,6-11,15,20,22,24,30H,5,12-14,16-18H2
InChIKeyXEJCQANOOAUWRK-UHFFFAOYSA-N
MW508.62 g/mol
LogP3.18
Rot. Bonds7

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

N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide (PubChem CID 118023413) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide
PubChem CID118023413
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC NameN-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide
SMILESO=S(=O)(NC1CN(c2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CO3)C1)c1cccnc1F
InChIInChI=1S/C27H29FN4O3S/c28-27-26(8-4-11-29-27)36(33,34)30-20-16-32(17-20)21-9-10-25-23(15-21)22(14-19-6-2-1-3-7-19)24(18-35-25)31-12-5-13-31/h1-4,6-11,15,20,22,24,30H,5,12-14,16-18H2
InChIKeyXEJCQANOOAUWRK-UHFFFAOYSA-N
XLogP3.18
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.18
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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Related Compounds

Cis-N-(1-(3-(azetidin-1-yl)-4-benzylchroman-6-yl)azetidin-3-yl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 118022572
N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyridine-3-sulfonamide
CID 127027386
N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]pyridine-3-sulfonamide
CID 127027388
N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide
CID 58246204
N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide
CID 66868789
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-pyrazole-4-sulfonamide
CID 118023533
Cis-N-(1-(3-(azetidin-1-yl)-4-benzyl-7-fluorochroman-6-yl)azetidin-3-yl)-2-fluoropyridine-3-sulfonamide
CID 118023788
trans-N-(1-(4-benzyl-7-fluoro-3-(methylamino)chroman-6-yl)azetidin-3-yl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 118023844
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
Cis-N-(1-(3-(azetidin-1-yl)-4-benzyl-7-fluorochroman-6-yl)azetidin-3-yl)pyridazine-3-sulfonamide
CID 118024001

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide?
The IUPAC name of N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide (CID 118023413) is N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide.
What is the SMILES notation for N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide?
The canonical SMILES for N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide is O=S(=O)(NC1CN(c2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CO3)C1)c1cccnc1F.
What is the InChIKey of N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide?
The InChIKey is XEJCQANOOAUWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c28-27-26(8-4-11-29-27)36(33,34)30-20-16-32(17-20)21-9-10-25-23(15-21)22(14-19-6-2-1-3-7-19)24(18-35-25)31-12-5-13-31/h1-4,6-11,15,20,22,24,30H,5,12-14,16-18H2.
What are the key properties of N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide?
N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide has a molecular weight of 508.62 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-2-fluoropyridine-3-sulfonamide is sourced from PubChem (CID 118023413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).