2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide

C23H24ClF2N3O5S — CID 146496435

IUPAC2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)NC2C3CCC2CC(O)(CO)C3)c2n1CC=C2
InChIInChI=1S/C23H24ClF2N3O5S/c24-18-20(22(31)27-14-5-6-15(25)16(26)8-14)29-7-1-2-17(29)21(18)35(33,34)28-19-12-3-4-13(19)10-23(32,9-12)11-30/h1-2,5-6,8,12-13,19,28,30,32H,3-4,7,9-11H2,(H,27,31)
InChIKeyJHUCHNCLRSINAA-UHFFFAOYSA-N
MW527.98 g/mol
LogP2.89
Rot. Bonds6

About 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide

2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide (PubChem CID 146496435) has the molecular formula C23H24ClF2N3O5S and a molecular weight of 527.98 g/mol. Its IUPAC name is 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide
PubChem CID146496435
Molecular FormulaC23H24ClF2N3O5S
Molecular Weight527.98 g/mol
Exact Mass527.11
IUPAC Name2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)NC2C3CCC2CC(O)(CO)C3)c2n1CC=C2
InChIInChI=1S/C23H24ClF2N3O5S/c24-18-20(22(31)27-14-5-6-15(25)16(26)8-14)29-7-1-2-17(29)21(18)35(33,34)28-19-12-3-4-13(19)10-23(32,9-12)11-30/h1-2,5-6,8,12-13,19,28,30,32H,3-4,7,9-11H2,(H,27,31)
InChIKeyJHUCHNCLRSINAA-UHFFFAOYSA-N
XLogP2.89
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide with MolForge

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Related Compounds

2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496196
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
N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496202
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-(3,4-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-methyloxetan-3-yl)sulfamoyl]-5,6-dihydroindolizine-3-carboxamide
CID 146496059
2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide
CID 155278704
N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide
CID 146496155
2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496169
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
CID 146496069
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)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide
CID 146496060

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide (CID 146496435) is 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide is O=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)NC2C3CCC2CC(O)(CO)C3)c2n1CC=C2.
What is the InChIKey of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide?
The InChIKey is JHUCHNCLRSINAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N3O5S/c24-18-20(22(31)27-14-5-6-15(25)16(26)8-14)29-7-1-2-17(29)21(18)35(33,34)28-19-12-3-4-13(19)10-23(32,9-12)11-30/h1-2,5-6,8,12-13,19,28,30,32H,3-4,7,9-11H2,(H,27,31).
What are the key properties of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide?
2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide has a molecular weight of 527.98 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 146496435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).