N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide

C27H33N3O3S — CID 57467340

IUPACN-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CC3)c1
InChIInChI=1S/C27H33N3O3S/c1-29-16-12-24(20-29)34(31,32)28-13-17-33-23-10-8-22-9-11-27(30-14-5-15-30)26(25(22)19-23)18-21-6-3-2-4-7-21/h2-4,6-8,10,12,16,19-20,26-28H,5,9,11,13-15,17-18H2,1H3
InChIKeyNBLWAKPCJUPYND-UHFFFAOYSA-N
MW479.65 g/mol
LogP3.73
Rot. Bonds9

About N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide

N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide (PubChem CID 57467340) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
PubChem CID57467340
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC NameN-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CC3)c1
InChIInChI=1S/C27H33N3O3S/c1-29-16-12-24(20-29)34(31,32)28-13-17-33-23-10-8-22-9-11-27(30-14-5-15-30)26(25(22)19-23)18-21-6-3-2-4-7-21/h2-4,6-8,10,12,16,19-20,26-28H,5,9,11,13-15,17-18H2,1H3
InChIKeyNBLWAKPCJUPYND-UHFFFAOYSA-N
XLogP3.73
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The IUPAC name of N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide (CID 57467340) is N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide.
What is the SMILES notation for N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The canonical SMILES for N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide is Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CC3)c1.
What is the InChIKey of N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The InChIKey is NBLWAKPCJUPYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-29-16-12-24(20-29)34(31,32)28-13-17-33-23-10-8-22-9-11-27(30-14-5-15-30)26(25(22)19-23)18-21-6-3-2-4-7-21/h2-4,6-8,10,12,16,19-20,26-28H,5,9,11,13-15,17-18H2,1H3.
What are the key properties of N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide has a molecular weight of 479.65 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 57467340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).