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

C28H34N4O2S — CID 118023104

IUPACN-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CC(c3ccc4c(c3)[C@@H](Cc3ccccc3)[C@@H](N3CCC3)CC4)C2)c1
InChIInChI=1S/C28H34N4O2S/c1-31-18-28(29-19-31)35(33,34)30-24-15-23(16-24)22-9-8-21-10-11-27(32-12-5-13-32)26(25(21)17-22)14-20-6-3-2-4-7-20/h2-4,6-9,17-19,23-24,26-27,30H,5,10-16H2,1H3/t23?,24?,26-,27+/m1/s1
InChIKeyQCZRFLLQRUGNIB-ZGSTZISKSA-N
MW490.67 g/mol
LogP3.99
Rot. Bonds7

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

N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide (PubChem CID 118023104) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide
PubChem CID118023104
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC NameN-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CC(c3ccc4c(c3)[C@@H](Cc3ccccc3)[C@@H](N3CCC3)CC4)C2)c1
InChIInChI=1S/C28H34N4O2S/c1-31-18-28(29-19-31)35(33,34)30-24-15-23(16-24)22-9-8-21-10-11-27(32-12-5-13-32)26(25(21)17-22)14-20-6-3-2-4-7-20/h2-4,6-9,17-19,23-24,26-27,30H,5,10-16H2,1H3/t23?,24?,26-,27+/m1/s1
InChIKeyQCZRFLLQRUGNIB-ZGSTZISKSA-N
XLogP3.99
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide (CID 118023104) is N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC2CC(c3ccc4c(c3)[C@@H](Cc3ccccc3)[C@@H](N3CCC3)CC4)C2)c1.
What is the InChIKey of N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is QCZRFLLQRUGNIB-ZGSTZISKSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-31-18-28(29-19-31)35(33,34)30-24-15-23(16-24)22-9-8-21-10-11-27(32-12-5-13-32)26(25(21)17-22)14-20-6-3-2-4-7-20/h2-4,6-9,17-19,23-24,26-27,30H,5,10-16H2,1H3/t23?,24?,26-,27+/m1/s1.
What are the key properties of N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide?
N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 490.67 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 118023104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).