N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide

C27H33N5O2S — CID 91754447

IUPACN-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CN(c3ccc4c(c3)[C@@H](Cc3ccccc3)[C@@H](N3CCC3)CC4)C2)c1
InChIInChI=1S/C27H33N5O2S/c1-30-18-27(28-19-30)35(33,34)29-22-16-32(17-22)23-10-8-21-9-11-26(31-12-5-13-31)25(24(21)15-23)14-20-6-3-2-4-7-20/h2-4,6-8,10,15,18-19,22,25-26,29H,5,9,11-14,16-17H2,1H3/t25-,26+/m1/s1
InChIKeyOLRHCKCMIVFULU-FTJBHMTQSA-N
MW491.66 g/mol
LogP2.93
Rot. Bonds7

About N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide

N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 91754447) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 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]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
PubChem CID91754447
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC NameN-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CN(c3ccc4c(c3)[C@@H](Cc3ccccc3)[C@@H](N3CCC3)CC4)C2)c1
InChIInChI=1S/C27H33N5O2S/c1-30-18-27(28-19-30)35(33,34)29-22-16-32(17-22)23-10-8-21-9-11-26(31-12-5-13-31)25(24(21)15-23)14-20-6-3-2-4-7-20/h2-4,6-8,10,15,18-19,22,25-26,29H,5,9,11-14,16-17H2,1H3/t25-,26+/m1/s1
InChIKeyOLRHCKCMIVFULU-FTJBHMTQSA-N
XLogP2.93
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide with MolForge

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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]-1-methylimidazole-4-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]-1-methylimidazole-4-sulfonamide (CID 91754447) is N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-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]-1-methylimidazole-4-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]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC2CN(c3ccc4c(c3)[C@@H](Cc3ccccc3)[C@@H](N3CCC3)CC4)C2)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]-1-methylimidazole-4-sulfonamide?
The InChIKey is OLRHCKCMIVFULU-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-30-18-27(28-19-30)35(33,34)29-22-16-32(17-22)23-10-8-21-9-11-26(31-12-5-13-31)25(24(21)15-23)14-20-6-3-2-4-7-20/h2-4,6-8,10,15,18-19,22,25-26,29H,5,9,11-14,16-17H2,1H3/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]-1-methylimidazole-4-sulfonamide?
N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 491.66 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 91754447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).