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

C27H35N3O3S — CID 118022783

IUPACN-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@H]1CCN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1=O
InChIInChI=1S/C27H35N3O3S/c1-2-17-34(32,33)28-25-13-16-30(27(25)31)22-11-9-21-10-12-26(29-14-6-15-29)24(23(21)19-22)18-20-7-4-3-5-8-20/h3-5,7-9,11,19,24-26,28H,2,6,10,12-18H2,1H3/t24-,25+,26+/m1/s1
InChIKeyRUCFYHPHUVZJBB-ZNZIZOMTSA-N
MW481.66 g/mol
LogP3.47
Rot. Bonds8

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

N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide (PubChem CID 118022783) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide
PubChem CID118022783
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC NameN-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@H]1CCN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1=O
InChIInChI=1S/C27H35N3O3S/c1-2-17-34(32,33)28-25-13-16-30(27(25)31)22-11-9-21-10-12-26(29-14-6-15-29)24(23(21)19-22)18-20-7-4-3-5-8-20/h3-5,7-9,11,19,24-26,28H,2,6,10,12-18H2,1H3/t24-,25+,26+/m1/s1
InChIKeyRUCFYHPHUVZJBB-ZNZIZOMTSA-N
XLogP3.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide?
The IUPAC name of N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide (CID 118022783) is N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide is CCCS(=O)(=O)N[C@H]1CCN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1=O.
What is the InChIKey of N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide?
The InChIKey is RUCFYHPHUVZJBB-ZNZIZOMTSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-2-17-34(32,33)28-25-13-16-30(27(25)31)22-11-9-21-10-12-26(29-14-6-15-29)24(23(21)19-22)18-20-7-4-3-5-8-20/h3-5,7-9,11,19,24-26,28H,2,6,10,12-18H2,1H3/t24-,25+,26+/m1/s1.
What are the key properties of N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide?
N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide has a molecular weight of 481.66 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 118022783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).