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

C25H30N6O3S — CID 118022907

IUPACN-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC2CN(c3ccc4c(c3)C(Cc3ccccc3)C(N3CCC3)CO4)C2)nn1
InChIInChI=1S/C25H30N6O3S/c1-29-16-25(26-28-29)35(32,33)27-19-14-31(15-19)20-8-9-24-22(13-20)21(12-18-6-3-2-4-7-18)23(17-34-24)30-10-5-11-30/h2-4,6-9,13,16,19,21,23,27H,5,10-12,14-15,17H2,1H3
InChIKeyCRKLWRKZYOWHSN-UHFFFAOYSA-N
MW494.62 g/mol
LogP1.78
Rot. Bonds7

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

N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide (PubChem CID 118022907) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide
PubChem CID118022907
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC NameN-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC2CN(c3ccc4c(c3)C(Cc3ccccc3)C(N3CCC3)CO4)C2)nn1
InChIInChI=1S/C25H30N6O3S/c1-29-16-25(26-28-29)35(32,33)27-19-14-31(15-19)20-8-9-24-22(13-20)21(12-18-6-3-2-4-7-18)23(17-34-24)30-10-5-11-30/h2-4,6-9,13,16,19,21,23,27H,5,10-12,14-15,17H2,1H3
InChIKeyCRKLWRKZYOWHSN-UHFFFAOYSA-N
XLogP1.78
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(azetidin-1-yl)-4-benzyl-chroman-6-yl]azetidin-3-yl]-1-methyl-imidazole-4-sulfonamide
CID 91754453
Cis-N-(1-(3-(azetidin-1-yl)-4-benzylchroman-6-yl)azetidin-3-yl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 118022572
trans-N-(1-(4-benzyl-7-fluoro-3-(methylamino)chroman-6-yl)azetidin-3-yl)-1-methyl-1H-imidazole-4-sulfonamide
CID 118023150
Cis-N-(1-(3-(azetidin-1-yl)-4-benzylchroman-6-yl)azetidin-3-yl)-2-fluoropyridine-3-sulfonamide
CID 118023413
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-(4-benzyl-7-fluoro-3-(methylamino)chroman-6-yl)azetidin-3-yl)-1-methyl-1H-imidazole-4-sulfonamide
CID 118023755
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]-1-methyltriazole-4-sulfonamide?
The IUPAC name of N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide (CID 118022907) is N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-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]-1-methyltriazole-4-sulfonamide?
The canonical SMILES for N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide is Cn1cc(S(=O)(=O)NC2CN(c3ccc4c(c3)C(Cc3ccccc3)C(N3CCC3)CO4)C2)nn1.
What is the InChIKey of N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide?
The InChIKey is CRKLWRKZYOWHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-29-16-25(26-28-29)35(32,33)27-19-14-31(15-19)20-8-9-24-22(13-20)21(12-18-6-3-2-4-7-18)23(17-34-24)30-10-5-11-30/h2-4,6-9,13,16,19,21,23,27H,5,10-12,14-15,17H2,1H3.
What are the key properties of N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide?
N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide has a molecular weight of 494.62 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1-methyltriazole-4-sulfonamide is sourced from PubChem (CID 118022907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).