[1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid

C23H24FN3O6S — CID 118377365

IUPAC[1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(C)C(=O)COc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)O)cc2-c2ccccc2F)c1
InChIInChI=1S/C23H24FN3O6S/c1-25(2)22(28)15-33-17-7-6-8-18(12-17)34(31,32)27-14-16(13-26(3)23(29)30)11-21(27)19-9-4-5-10-20(19)24/h4-12,14H,13,15H2,1-3H3,(H,29,30)
InChIKeyMZSJEOLUCGEHID-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.11
Rot. Bonds8

About [1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid

[1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 118377365) has the molecular formula C23H24FN3O6S and a molecular weight of 489.53 g/mol. Its IUPAC name is [1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID118377365
Molecular FormulaC23H24FN3O6S
Molecular Weight489.53 g/mol
Exact Mass489.14
IUPAC Name[1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(C)C(=O)COc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)O)cc2-c2ccccc2F)c1
InChIInChI=1S/C23H24FN3O6S/c1-25(2)22(28)15-33-17-7-6-8-18(12-17)34(31,32)27-14-16(13-26(3)23(29)30)11-21(27)19-9-4-5-10-20(19)24/h4-12,14H,13,15H2,1-3H3,(H,29,30)
InChIKeyMZSJEOLUCGEHID-UHFFFAOYSA-N
XLogP3.11
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
CID 118377411
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
CID 166463350
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168926
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
tert-butyl N-[[5-(2-fluorophenyl)-1-(3-hydroxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168587
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556569
tert-butyl N-[[1-[3-(ethoxymethyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556597
1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
CID 171476002
tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate
CID 166463326
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168696
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 166463381
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid (CID 118377365) is [1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid is CN(C)C(=O)COc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)O)cc2-c2ccccc2F)c1.
What is the InChIKey of [1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is MZSJEOLUCGEHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O6S/c1-25(2)22(28)15-33-17-7-6-8-18(12-17)34(31,32)27-14-16(13-26(3)23(29)30)11-21(27)19-9-4-5-10-20(19)24/h4-12,14H,13,15H2,1-3H3,(H,29,30).
What are the key properties of [1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?
[1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 489.53 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 118377365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).