[5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid

C18H17N3O6S2 — CID 67997227

IUPAC[5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(CNC(=O)O)cn2S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C18H17N3O6S2/c1-28(24,25)15-6-4-14(5-7-15)17-9-13(10-20-18(22)23)12-21(17)29(26,27)16-3-2-8-19-11-16/h2-9,11-12,20H,10H2,1H3,(H,22,23)
InChIKeyAONYDJAGYNRCIY-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.96
Rot. Bonds6

About [5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid

[5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid (PubChem CID 67997227) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is [5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid
PubChem CID67997227
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC Name[5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(CNC(=O)O)cn2S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C18H17N3O6S2/c1-28(24,25)15-6-4-14(5-7-15)17-9-13(10-20-18(22)23)12-21(17)29(26,27)16-3-2-8-19-11-16/h2-9,11-12,20H,10H2,1H3,(H,22,23)
InChIKeyAONYDJAGYNRCIY-UHFFFAOYSA-N
XLogP1.96
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
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
N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
CID 154725866
[5-(4-cyanophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 68833319
1-[5-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 118884558
methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid
CID 66924829
N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride
CID 66974560
N-methyl-1-(1-pyridin-3-ylsulfonyl-5-thiophen-2-ylpyrrol-3-yl)methanamine
CID 66974732
but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66974660
but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
CID 67400271
1-[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66925096
1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride
CID 66925105
1-[1-[(5-bromo-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine
CID 66974764

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid?
The IUPAC name of [5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid (CID 67997227) is [5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid.
What is the SMILES notation for [5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid?
The canonical SMILES for [5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid is CS(=O)(=O)c1ccc(-c2cc(CNC(=O)O)cn2S(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of [5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid?
The InChIKey is AONYDJAGYNRCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c1-28(24,25)15-6-4-14(5-7-15)17-9-13(10-20-18(22)23)12-21(17)29(26,27)16-3-2-8-19-11-16/h2-9,11-12,20H,10H2,1H3,(H,22,23).
What are the key properties of [5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid?
[5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid has a molecular weight of 435.48 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid is sourced from PubChem (CID 67997227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).