[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid

C19H17ClN2O4S — CID 66924786

IUPAC[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(Cl)c2)c1)C(=O)O
InChIInChI=1S/C19H17ClN2O4S/c1-21(19(23)24)12-14-10-18(15-6-3-2-4-7-15)22(13-14)27(25,26)17-9-5-8-16(20)11-17/h2-11,13H,12H2,1H3,(H,23,24)
InChIKeyZFKXLXBHCGDAES-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.16
Rot. Bonds5

About [1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid

[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 66924786) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is [1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID66924786
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(Cl)c2)c1)C(=O)O
InChIInChI=1S/C19H17ClN2O4S/c1-21(19(23)24)12-14-10-18(15-6-3-2-4-7-15)22(13-14)27(25,26)17-9-5-8-16(20)11-17/h2-11,13H,12H2,1H3,(H,23,24)
InChIKeyZFKXLXBHCGDAES-UHFFFAOYSA-N
XLogP4.16
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
CID 87206751
methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid
CID 66924829
[5-(4-cyanophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 68833319
[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69245343
1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 66925084
[1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
CID 118377365
[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-methylcarbamic acid
CID 67395907
N-benzyl-3-(3-chlorophenyl)sulfonyl-N-methylpropanamide
CID 110409524
[1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924959
[1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66924961
[1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
CID 118377411
2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid
CID 172739232

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid (CID 66924786) is [1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid is CN(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(Cl)c2)c1)C(=O)O.
What is the InChIKey of [1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is ZFKXLXBHCGDAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-21(19(23)24)12-14-10-18(15-6-3-2-4-7-15)22(13-14)27(25,26)17-9-5-8-16(20)11-17/h2-11,13H,12H2,1H3,(H,23,24).
What are the key properties of [1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid?
[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 404.88 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 66924786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).