N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid

C46H46ClF3N4O8S2 — CID 158180008

IUPACN,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOc1cccc2[nH]ccc12.CN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1cccc2ccccc12.O=C(O)C(F)(F)F.O=S(=O)(Cl)c1cccc2ccccc12
InChIInChI=1S/C22H22N2O3S.C12H16N2O.C10H7ClO2S.C2HF3O2/c1-23(2)15-16-27-21-11-6-10-20-19(21)13-14-24(20)28(25,26)22-12-5-8-17-7-3-4-9-18(17)22;1-14(2)8-9-15-12-5-3-4-11-10(12)6-7-13-11;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;3-2(4,5)1(6)7/h3-14H,15-16H2,1-2H3;3-7,13H,8-9H2,1-2H3;1-7H;(H,6,7)
InChIKeySLAHCWROLQFLBW-UHFFFAOYSA-N
MW939.47 g/mol
LogP9.48
Rot. Bonds11

About N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid (PubChem CID 158180008) has the molecular formula C46H46ClF3N4O8S2 and a molecular weight of 939.47 g/mol. Its IUPAC name is N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid
PubChem CID158180008
Molecular FormulaC46H46ClF3N4O8S2
Molecular Weight939.47 g/mol
Exact Mass938.24
IUPAC NameN,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOc1cccc2[nH]ccc12.CN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1cccc2ccccc12.O=C(O)C(F)(F)F.O=S(=O)(Cl)c1cccc2ccccc12
InChIInChI=1S/C22H22N2O3S.C12H16N2O.C10H7ClO2S.C2HF3O2/c1-23(2)15-16-27-21-11-6-10-20-19(21)13-14-24(20)28(25,26)22-12-5-8-17-7-3-4-9-18(17)22;1-14(2)8-9-15-12-5-3-4-11-10(12)6-7-13-11;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;3-2(4,5)1(6)7/h3-14H,15-16H2,1-2H3;3-7,13H,8-9H2,1-2H3;1-7H;(H,6,7)
InChIKeySLAHCWROLQFLBW-UHFFFAOYSA-N
XLogP9.48
TPSA151.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.47
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate
CID 164611496
N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine
CID 164623922
[4-[[2-(1-Naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate
CID 164626757
N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine
CID 164629020
3-[2-[4-(1H-indol-4-yloxy)piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 44213866
N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501223
2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 23501233
N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501239
N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501244
N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501246
N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501286
2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
CID 23501294

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid (CID 158180008) is N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid is CN(C)CCOc1cccc2[nH]ccc12.CN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1cccc2ccccc12.O=C(O)C(F)(F)F.O=S(=O)(Cl)c1cccc2ccccc12.
What is the InChIKey of N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid?
The InChIKey is SLAHCWROLQFLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S.C12H16N2O.C10H7ClO2S.C2HF3O2/c1-23(2)15-16-27-21-11-6-10-20-19(21)13-14-24(20)28(25,26)22-12-5-8-17-7-3-4-9-18(17)22;1-14(2)8-9-15-12-5-3-4-11-10(12)6-7-13-11;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;3-2(4,5)1(6)7/h3-14H,15-16H2,1-2H3;3-7,13H,8-9H2,1-2H3;1-7H;(H,6,7).
What are the key properties of N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid has a molecular weight of 939.47 g/mol, XLogP of 9.48, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158180008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).