tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate

C25H30FN3O6S2 — CID 171614487

IUPACtert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILES[2H]CN(c1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1)S(C)(=O)=O
InChIInChI=1S/C25H30FN3O6S2/c1-25(2,3)35-24(30)27(4)16-18-14-23(21-12-7-8-13-22(21)26)29(17-18)37(33,34)20-11-9-10-19(15-20)28(5)36(6,31)32/h7-15,17H,16H2,1-6H3/i5D
InChIKeyARDLBFOFNONENH-UICOGKGYSA-N
MW552.67 g/mol
LogP4.29
Rot. Bonds8

About tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 171614487) has the molecular formula C25H30FN3O6S2 and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID171614487
Molecular FormulaC25H30FN3O6S2
Molecular Weight552.67 g/mol
Exact Mass552.16
IUPAC Nametert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILES[2H]CN(c1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1)S(C)(=O)=O
InChIInChI=1S/C25H30FN3O6S2/c1-25(2,3)35-24(30)27(4)16-18-14-23(21-12-7-8-13-22(21)26)29(17-18)37(33,34)20-11-9-10-19(15-20)28(5)36(6,31)32/h7-15,17H,16H2,1-6H3/i5D
InChIKeyARDLBFOFNONENH-UICOGKGYSA-N
XLogP4.29
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate
CID 166463326
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
CID 166463350
2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid
CID 171614395
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 166463381
5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid
CID 175421699
methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate
CID 172556565
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168696
tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 167310330
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate (CID 171614487) is tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate is [2H]CN(c1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is ARDLBFOFNONENH-UICOGKGYSA-N. The full InChI is InChI=1S/C25H30FN3O6S2/c1-25(2,3)35-24(30)27(4)16-18-14-23(21-12-7-8-13-22(21)26)29(17-18)37(33,34)20-11-9-10-19(15-20)28(5)36(6,31)32/h7-15,17H,16H2,1-6H3/i5D.
What are the key properties of tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 552.67 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 171614487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).