N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide

C26H35N3O2S — CID 118023142

IUPACN-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1
InChIInChI=1S/C26H35N3O2S/c1-2-15-32(30,31)27-22-18-29(19-22)23-11-9-21-10-12-26(28-13-6-14-28)25(24(21)17-23)16-20-7-4-3-5-8-20/h3-5,7-9,11,17,22,25-27H,2,6,10,12-16,18-19H2,1H3/t25-,26+/m1/s1
InChIKeyCAGWOYBCTPGQGT-FTJBHMTQSA-N
MW453.65 g/mol
LogP3.55
Rot. Bonds8

About N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide

N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide (PubChem CID 118023142) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide
PubChem CID118023142
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC NameN-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1
InChIInChI=1S/C26H35N3O2S/c1-2-15-32(30,31)27-22-18-29(19-22)23-11-9-21-10-12-26(28-13-6-14-28)25(24(21)17-23)16-20-7-4-3-5-8-20/h3-5,7-9,11,17,22,25-27H,2,6,10,12-16,18-19H2,1H3/t25-,26+/m1/s1
InChIKeyCAGWOYBCTPGQGT-FTJBHMTQSA-N
XLogP3.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide (CID 118023142) is N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1.
What is the InChIKey of N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide?
The InChIKey is CAGWOYBCTPGQGT-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-2-15-32(30,31)27-22-18-29(19-22)23-11-9-21-10-12-26(28-13-6-14-28)25(24(21)17-23)16-20-7-4-3-5-8-20/h3-5,7-9,11,17,22,25-27H,2,6,10,12-16,18-19H2,1H3/t25-,26+/m1/s1.
What are the key properties of N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide?
N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide has a molecular weight of 453.65 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 118023142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).