2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid

C15H13ClF2N2O4S — CID 146496069

IUPAC2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
SMILESO=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC2
InChIInChI=1S/C15H13ClF2N2O4S/c16-12-13(15(21)19-8-4-5-9(17)10(18)7-8)20-6-2-1-3-11(20)14(12)25(22,23)24/h4-5,7H,1-3,6H2,(H,19,21)(H,22,23,24)
InChIKeyOZIRKVMTNPRGRJ-UHFFFAOYSA-N
MW390.80 g/mol
LogP3.26
Rot. Bonds3

About 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid

2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid (PubChem CID 146496069) has the molecular formula C15H13ClF2N2O4S and a molecular weight of 390.80 g/mol. Its IUPAC name is 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid.

Molecular Properties

Compound Name2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
PubChem CID146496069
Molecular FormulaC15H13ClF2N2O4S
Molecular Weight390.80 g/mol
Exact Mass390.03
IUPAC Name2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
SMILESO=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC2
InChIInChI=1S/C15H13ClF2N2O4S/c16-12-13(15(21)19-8-4-5-9(17)10(18)7-8)20-6-2-1-3-11(20)14(12)25(22,23)24/h4-5,7H,1-3,6H2,(H,19,21)(H,22,23,24)
InChIKeyOZIRKVMTNPRGRJ-UHFFFAOYSA-N
XLogP3.26
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.26
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]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
CID 146496341
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
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
3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
CID 146496267
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
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
2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6-dihydroindolizine-3-carboxamide
CID 146496059
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
The IUPAC name of 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid (CID 146496069) is 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid.
What is the SMILES notation for 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
The canonical SMILES for 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid is O=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC2.
What is the InChIKey of 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
The InChIKey is OZIRKVMTNPRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O4S/c16-12-13(15(21)19-8-4-5-9(17)10(18)7-8)20-6-2-1-3-11(20)14(12)25(22,23)24/h4-5,7H,1-3,6H2,(H,19,21)(H,22,23,24).
What are the key properties of 2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid has a molecular weight of 390.80 g/mol, XLogP of 3.26, 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]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid is sourced from PubChem (CID 146496069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).