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

C25H33N3O3S — CID 118023824

IUPACN-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CO3)C1
InChIInChI=1S/C25H33N3O3S/c1-2-13-32(29,30)26-20-16-28(17-20)21-9-10-25-23(15-21)22(14-19-7-4-3-5-8-19)24(18-31-25)27-11-6-12-27/h3-5,7-10,15,20,22,24,26H,2,6,11-14,16-18H2,1H3/t22-,24+/m1/s1
InChIKeyRLOIGGUTTJARPU-VWNXMTODSA-N
MW455.62 g/mol
LogP3.00
Rot. Bonds8

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

N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide (PubChem CID 118023824) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
PubChem CID118023824
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CO3)C1
InChIInChI=1S/C25H33N3O3S/c1-2-13-32(29,30)26-20-16-28(17-20)21-9-10-25-23(15-21)22(14-19-7-4-3-5-8-19)24(18-31-25)27-11-6-12-27/h3-5,7-10,15,20,22,24,26H,2,6,11-14,16-18H2,1H3/t22-,24+/m1/s1
InChIKeyRLOIGGUTTJARPU-VWNXMTODSA-N
XLogP3.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide (CID 118023824) is N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CO3)C1.
What is the InChIKey of N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
The InChIKey is RLOIGGUTTJARPU-VWNXMTODSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-2-13-32(29,30)26-20-16-28(17-20)21-9-10-25-23(15-21)22(14-19-7-4-3-5-8-19)24(18-31-25)27-11-6-12-27/h3-5,7-10,15,20,22,24,26H,2,6,11-14,16-18H2,1H3/t22-,24+/m1/s1.
What are the key properties of N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide has a molecular weight of 455.62 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 118023824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).