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

C26H32N4O2S — CID 71041883

IUPACN-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](CN2CCC2)CC3)c1
InChIInChI=1S/C26H32N4O2S/c1-29-18-26(27-19-29)33(31,32)28-16-21-8-9-22-10-11-23(17-30-12-5-13-30)25(24(22)15-21)14-20-6-3-2-4-7-20/h2-4,6-9,15,18-19,23,25,28H,5,10-14,16-17H2,1H3/t23-,25+/m0/s1
InChIKeyKMXVCBMILXVOQJ-UKILVPOCSA-N
MW464.64 g/mol
LogP3.49
Rot. Bonds8

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

N-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 71041883) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID71041883
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC NameN-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](CN2CCC2)CC3)c1
InChIInChI=1S/C26H32N4O2S/c1-29-18-26(27-19-29)33(31,32)28-16-21-8-9-22-10-11-23(17-30-12-5-13-30)25(24(22)15-21)14-20-6-3-2-4-7-20/h2-4,6-9,15,18-19,23,25,28H,5,10-14,16-17H2,1H3/t23-,25+/m0/s1
InChIKeyKMXVCBMILXVOQJ-UKILVPOCSA-N
XLogP3.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 71041883) is N-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](CN2CCC2)CC3)c1.
What is the InChIKey of N-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is KMXVCBMILXVOQJ-UKILVPOCSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-29-18-26(27-19-29)33(31,32)28-16-21-8-9-22-10-11-23(17-30-12-5-13-30)25(24(22)15-21)14-20-6-3-2-4-7-20/h2-4,6-9,15,18-19,23,25,28H,5,10-14,16-17H2,1H3/t23-,25+/m0/s1.
What are the key properties of N-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 464.64 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 71041883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).