methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid

C19H19N3O6S2 — CID 66924829

IUPACmethyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid
SMILESCN(Cc1cc(-c2cccnc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)C(=O)O
InChIInChI=1S/C19H19N3O6S2/c1-21(19(23)24)12-14-9-18(15-5-4-8-20-11-15)22(13-14)30(27,28)17-7-3-6-16(10-17)29(2,25)26/h3-11,13H,12H2,1-2H3,(H,23,24)
InChIKeyPPPUOODRSNMRNG-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.30
Rot. Bonds6

About methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid

methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid (PubChem CID 66924829) has the molecular formula C19H19N3O6S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid
PubChem CID66924829
Molecular FormulaC19H19N3O6S2
Molecular Weight449.51 g/mol
Exact Mass449.07
IUPAC Namemethyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid
SMILESCN(Cc1cc(-c2cccnc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)C(=O)O
InChIInChI=1S/C19H19N3O6S2/c1-21(19(23)24)12-14-9-18(15-5-4-8-20-11-15)22(13-14)30(27,28)17-7-3-6-16(10-17)29(2,25)26/h3-11,13H,12H2,1-2H3,(H,23,24)
InChIKeyPPPUOODRSNMRNG-UHFFFAOYSA-N
XLogP2.30
TPSA126.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine
CID 66925158
[5-(4-cyanophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 68833319
[1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924959
[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69245343
[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924786
[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
CID 87206751
[5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid
CID 67997227
[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-methylcarbamic acid
CID 67395907
[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 66924811
(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 67398175
tert-butyl N-methyl-N-[[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamate
CID 66974621
[1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
CID 118377365

Frequently Asked Questions

What is the IUPAC name of methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid?
The IUPAC name of methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid (CID 66924829) is methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid.
What is the SMILES notation for methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid?
The canonical SMILES for methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid is CN(Cc1cc(-c2cccnc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)C(=O)O.
What is the InChIKey of methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid?
The InChIKey is PPPUOODRSNMRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S2/c1-21(19(23)24)12-14-9-18(15-5-4-8-20-11-15)22(13-14)30(27,28)17-7-3-6-16(10-17)29(2,25)26/h3-11,13H,12H2,1-2H3,(H,23,24).
What are the key properties of methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid?
methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid has a molecular weight of 449.51 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 66924829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).