1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine

C25H23FN2O3S — CID 171476002

IUPAC1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
SMILES[2H]C([2H])([2H])NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C25H23FN2O3S/c1-27-16-20-14-25(23-12-5-6-13-24(23)26)28(17-20)32(29,30)22-11-7-10-21(15-22)31-18-19-8-3-2-4-9-19/h2-15,17,27H,16,18H2,1H3/i1D3
InChIKeyZVZFTULALOCNFG-FIBGUPNXSA-N
MW453.55 g/mol
LogP4.83
Rot. Bonds9

About 1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine

1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine (PubChem CID 171476002) has the molecular formula C25H23FN2O3S and a molecular weight of 453.55 g/mol. Its IUPAC name is 1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
PubChem CID171476002
Molecular FormulaC25H23FN2O3S
Molecular Weight453.55 g/mol
Exact Mass453.16
IUPAC Name1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
SMILES[2H]C([2H])([2H])NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C25H23FN2O3S/c1-27-16-20-14-25(23-12-5-6-13-24(23)26)28(17-20)32(29,30)22-11-7-10-21(15-22)31-18-19-8-3-2-4-9-19/h2-15,17,27H,16,18H2,1H3/i1D3
InChIKeyZVZFTULALOCNFG-FIBGUPNXSA-N
XLogP4.83
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate
CID 167299028
1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310301
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
CID 175590494
1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389
1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 163197631
[1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
CID 118377365
1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310393
2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole
CID 175482042
(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 167299072
[1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
CID 118377411

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
The IUPAC name of 1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine (CID 171476002) is 1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine.
What is the SMILES notation for 1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
The canonical SMILES for 1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine is [2H]C([2H])([2H])NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of 1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
The InChIKey is ZVZFTULALOCNFG-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-27-16-20-14-25(23-12-5-6-13-24(23)26)28(17-20)32(29,30)22-11-7-10-21(15-22)31-18-19-8-3-2-4-9-19/h2-15,17,27H,16,18H2,1H3/i1D3.
What are the key properties of 1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine has a molecular weight of 453.55 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine is sourced from PubChem (CID 171476002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).