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

C28H35N5O2S — CID 118022883

IUPACN-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CCN(c3ccc4c(c3)[C@@H](Cc3ccccc3)[C@@H](N3CCC3)CC4)C2)c1
InChIInChI=1S/C28H35N5O2S/c1-31-19-28(29-20-31)36(34,35)30-23-12-15-33(18-23)24-10-8-22-9-11-27(32-13-5-14-32)26(25(22)17-24)16-21-6-3-2-4-7-21/h2-4,6-8,10,17,19-20,23,26-27,30H,5,9,11-16,18H2,1H3/t23?,26-,27+/m1/s1
InChIKeyOUNGWUWKBSXNKW-VNCAGCHFSA-N
MW505.69 g/mol
LogP3.32
Rot. Bonds7

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

N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 118022883) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrolidin-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]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide
PubChem CID118022883
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC NameN-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CCN(c3ccc4c(c3)[C@@H](Cc3ccccc3)[C@@H](N3CCC3)CC4)C2)c1
InChIInChI=1S/C28H35N5O2S/c1-31-19-28(29-20-31)36(34,35)30-23-12-15-33(18-23)24-10-8-22-9-11-27(32-13-5-14-32)26(25(22)17-24)16-21-6-3-2-4-7-21/h2-4,6-8,10,17,19-20,23,26-27,30H,5,9,11-16,18H2,1H3/t23?,26-,27+/m1/s1
InChIKeyOUNGWUWKBSXNKW-VNCAGCHFSA-N
XLogP3.32
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 53.32
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]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide with MolForge

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Related Compounds

1-methyl-N-(2-{[(1-methyl-1H-imidazol-5-yl)methyl](4-phenylphenyl)amino}ethyl)-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
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US9656955, Example 652
CID 86295441
US9656955, Example 327
CID 86296289
3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
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4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
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1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-4-phenylpyrrolidin-3-amine
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1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
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1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine
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4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90407388
N-(1-((7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)azetidin-3-yl)-1-methyl-1H-imidazole-4-sulfonamide
CID 91754447
1-(2,3-dimethylphenyl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperazine
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1-methyl-N-[1-[(1-methylimidazol-4-yl)methyl]-6-phenyl-3,4-dihydro-2H-quinolin-3-yl]-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide
CID 44429555

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]pyrrolidin-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]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide (CID 118022883) is N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC2CCN(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]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is OUNGWUWKBSXNKW-VNCAGCHFSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-31-19-28(29-20-31)36(34,35)30-23-12-15-33(18-23)24-10-8-22-9-11-27(32-13-5-14-32)26(25(22)17-24)16-21-6-3-2-4-7-21/h2-4,6-8,10,17,19-20,23,26-27,30H,5,9,11-16,18H2,1H3/t23?,26-,27+/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]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide?
N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 505.69 g/mol, XLogP of 3.32, 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]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 118022883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).