2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid

C16H15ClF2N2O4S — CID 146496341

IUPAC2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
SMILESO=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)O)c2n1CCCCC2
InChIInChI=1S/C16H15ClF2N2O4S/c17-13-14(16(22)20-9-5-6-10(18)11(19)8-9)21-7-3-1-2-4-12(21)15(13)26(23,24)25/h5-6,8H,1-4,7H2,(H,20,22)(H,23,24,25)
InChIKeyLJDMKTQCRKRPES-UHFFFAOYSA-N
MW404.82 g/mol
LogP3.65
Rot. Bonds3

About 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid

2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid (PubChem CID 146496341) has the molecular formula C16H15ClF2N2O4S and a molecular weight of 404.82 g/mol. Its IUPAC name is 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid.

Molecular Properties

Compound Name2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
PubChem CID146496341
Molecular FormulaC16H15ClF2N2O4S
Molecular Weight404.82 g/mol
Exact Mass404.04
IUPAC Name2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
SMILESO=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)O)c2n1CCCCC2
InChIInChI=1S/C16H15ClF2N2O4S/c17-13-14(16(22)20-9-5-6-10(18)11(19)8-9)21-7-3-1-2-4-12(21)15(13)26(23,24)25/h5-6,8H,1-4,7H2,(H,20,22)(H,23,24,25)
InChIKeyLJDMKTQCRKRPES-UHFFFAOYSA-N
XLogP3.65
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
CID 146496069
2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496169
2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 146496440
2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496283
3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
CID 146496267
2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496659
N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496203
2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496096
N-(3-cyano-4-fluorophenyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 155278665
3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912007
1-N-(3,4-difluorophenyl)-3-N-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109077486
N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 146476446

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
The IUPAC name of 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid (CID 146496341) is 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid.
What is the SMILES notation for 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
The canonical SMILES for 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid is O=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)O)c2n1CCCCC2.
What is the InChIKey of 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
The InChIKey is LJDMKTQCRKRPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2O4S/c17-13-14(16(22)20-9-5-6-10(18)11(19)8-9)21-7-3-1-2-4-12(21)15(13)26(23,24)25/h5-6,8H,1-4,7H2,(H,20,22)(H,23,24,25).
What are the key properties of 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid has a molecular weight of 404.82 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid is sourced from PubChem (CID 146496341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).