4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine

C28H25ClFN3O3S — CID 68680441

IUPAC4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine
SMILESCC(N)CCOc1cc(F)cc2c(S(=O)(=O)c3cccc4ccccc34)nn(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C28H25ClFN3O3S/c1-18(31)12-13-36-25-16-22(30)15-24-27(25)33(17-19-6-4-9-21(29)14-19)32-28(24)37(34,35)26-11-5-8-20-7-2-3-10-23(20)26/h2-11,14-16,18H,12-13,17,31H2,1H3
InChIKeyZJTNDQDBUGNMBI-UHFFFAOYSA-N
MW538.04 g/mol
LogP5.98
Rot. Bonds8

About 4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine

4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine (PubChem CID 68680441) has the molecular formula C28H25ClFN3O3S and a molecular weight of 538.04 g/mol. Its IUPAC name is 4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine.

Molecular Properties

Compound Name4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine
PubChem CID68680441
Molecular FormulaC28H25ClFN3O3S
Molecular Weight538.04 g/mol
Exact Mass537.13
IUPAC Name4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine
SMILESCC(N)CCOc1cc(F)cc2c(S(=O)(=O)c3cccc4ccccc34)nn(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C28H25ClFN3O3S/c1-18(31)12-13-36-25-16-22(30)15-24-27(25)33(17-19-6-4-9-21(29)14-19)32-28(24)37(34,35)26-11-5-8-20-7-2-3-10-23(20)26/h2-11,14-16,18H,12-13,17,31H2,1H3
InChIKeyZJTNDQDBUGNMBI-UHFFFAOYSA-N
XLogP5.98
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.04
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole
CID 151331368
1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole
CID 142760766
methyl 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonylindazole-5-carboxylate
CID 58812066
1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole
CID 58016741
3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine
CID 68681547
3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride
CID 68679346
2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine
CID 79872536
9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid
CID 141321441
2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxyacetic acid
CID 23173494
1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102826264
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
CID 50988303
5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole
CID 66014899

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine?
The IUPAC name of 4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine (CID 68680441) is 4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine.
What is the SMILES notation for 4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine?
The canonical SMILES for 4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine is CC(N)CCOc1cc(F)cc2c(S(=O)(=O)c3cccc4ccccc34)nn(Cc3cccc(Cl)c3)c12.
What is the InChIKey of 4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine?
The InChIKey is ZJTNDQDBUGNMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O3S/c1-18(31)12-13-36-25-16-22(30)15-24-27(25)33(17-19-6-4-9-21(29)14-19)32-28(24)37(34,35)26-11-5-8-20-7-2-3-10-23(20)26/h2-11,14-16,18H,12-13,17,31H2,1H3.
What are the key properties of 4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine?
4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine has a molecular weight of 538.04 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine is sourced from PubChem (CID 68680441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).