3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine

C27H25N3O3S — CID 68681547

IUPAC3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine
SMILESNCCCOc1ccc2c(c1)c(S(=O)(=O)c1cccc3ccccc13)nn2Cc1ccccc1
InChIInChI=1S/C27H25N3O3S/c28-16-7-17-33-22-14-15-25-24(18-22)27(29-30(25)19-20-8-2-1-3-9-20)34(31,32)26-13-6-11-21-10-4-5-12-23(21)26/h1-6,8-15,18H,7,16-17,19,28H2
InChIKeyBHUNSSNVEHGWBB-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.80
Rot. Bonds8

About 3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine

3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine (PubChem CID 68681547) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine.

Molecular Properties

Compound Name3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine
PubChem CID68681547
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine
SMILESNCCCOc1ccc2c(c1)c(S(=O)(=O)c1cccc3ccccc13)nn2Cc1ccccc1
InChIInChI=1S/C27H25N3O3S/c28-16-7-17-33-22-14-15-25-24(18-22)27(29-30(25)19-20-8-2-1-3-9-20)34(31,32)26-13-6-11-21-10-4-5-12-23(21)26/h1-6,8-15,18H,7,16-17,19,28H2
InChIKeyBHUNSSNVEHGWBB-UHFFFAOYSA-N
XLogP4.80
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine?
The IUPAC name of 3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine (CID 68681547) is 3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine.
What is the SMILES notation for 3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine?
The canonical SMILES for 3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine is NCCCOc1ccc2c(c1)c(S(=O)(=O)c1cccc3ccccc13)nn2Cc1ccccc1.
What is the InChIKey of 3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine?
The InChIKey is BHUNSSNVEHGWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c28-16-7-17-33-22-14-15-25-24(18-22)27(29-30(25)19-20-8-2-1-3-9-20)34(31,32)26-13-6-11-21-10-4-5-12-23(21)26/h1-6,8-15,18H,7,16-17,19,28H2.
What are the key properties of 3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine?
3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine has a molecular weight of 471.58 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine is sourced from PubChem (CID 68681547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).