N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine

C23H25N3O3S — CID 68679888

IUPACN,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine
SMILESCN(C)CCCCOc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C23H25N3O3S/c1-26(2)14-5-6-15-29-18-12-13-21-20(16-18)23(25-24-21)30(27,28)22-11-7-9-17-8-3-4-10-19(17)22/h3-4,7-13,16H,5-6,14-15H2,1-2H3,(H,24,25)
InChIKeyAOTJTGAUOFWJJI-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.27
Rot. Bonds8

About N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine

N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine (PubChem CID 68679888) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine
PubChem CID68679888
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine
SMILESCN(C)CCCCOc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C23H25N3O3S/c1-26(2)14-5-6-15-29-18-12-13-21-20(16-18)23(25-24-21)30(27,28)22-11-7-9-17-8-3-4-10-19(17)22/h3-4,7-13,16H,5-6,14-15H2,1-2H3,(H,24,25)
InChIKeyAOTJTGAUOFWJJI-UHFFFAOYSA-N
XLogP4.27
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.27
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,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine?
The IUPAC name of N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine (CID 68679888) is N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine?
The canonical SMILES for N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine is CN(C)CCCCOc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1.
What is the InChIKey of N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine?
The InChIKey is AOTJTGAUOFWJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-26(2)14-5-6-15-29-18-12-13-21-20(16-18)23(25-24-21)30(27,28)22-11-7-9-17-8-3-4-10-19(17)22/h3-4,7-13,16H,5-6,14-15H2,1-2H3,(H,24,25).
What are the key properties of N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine?
N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine has a molecular weight of 423.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine is sourced from PubChem (CID 68679888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).