9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid

C16H17ClFNO4S3 — CID 89267732

IUPAC9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid
SMILESO=C(O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)SCCCS2
InChIInChI=1S/C16H17ClFNO4S3/c17-12-8-10(18)2-3-13(12)19-26(22,23)14-4-5-16(9-11(14)15(20)21)24-6-1-7-25-16/h2-3,8-9,14,19H,1,4-7H2,(H,20,21)
InChIKeyBDFDWLMYVRSCKL-UHFFFAOYSA-N
MW437.97 g/mol
LogP3.96
Rot. Bonds4

About 9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid

9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid (PubChem CID 89267732) has the molecular formula C16H17ClFNO4S3 and a molecular weight of 437.97 g/mol. Its IUPAC name is 9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid.

Molecular Properties

Compound Name9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid
PubChem CID89267732
Molecular FormulaC16H17ClFNO4S3
Molecular Weight437.97 g/mol
Exact Mass437.00
IUPAC Name9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid
SMILESO=C(O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)SCCCS2
InChIInChI=1S/C16H17ClFNO4S3/c17-12-8-10(18)2-3-13(12)19-26(22,23)14-4-5-16(9-11(14)15(20)21)24-6-1-7-25-16/h2-3,8-9,14,19H,1,4-7H2,(H,20,21)
InChIKeyBDFDWLMYVRSCKL-UHFFFAOYSA-N
XLogP3.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 67190768
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193961
6-[(2-ethyl-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid
CID 142066456
ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193157
(2R,3R)-8-[(2-bromo-4-fluorophenyl)sulfamoyl]-3-ethyl-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 67190344
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,3,3,4,4-pentadeuteriocyclohexene-1-carboxylate
CID 25206439
8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 123758899
methyl 2-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103342312
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate
CID 25206437
(2R,3R)-8-[(2,4-difluorophenyl)sulfamoyl]-3-ethyl-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 67191024
(2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 68927802

Frequently Asked Questions

What is the IUPAC name of 9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid?
The IUPAC name of 9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid (CID 89267732) is 9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid.
What is the SMILES notation for 9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid?
The canonical SMILES for 9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid is O=C(O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)SCCCS2.
What is the InChIKey of 9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid?
The InChIKey is BDFDWLMYVRSCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO4S3/c17-12-8-10(18)2-3-13(12)19-26(22,23)14-4-5-16(9-11(14)15(20)21)24-6-1-7-25-16/h2-3,8-9,14,19H,1,4-7H2,(H,20,21).
What are the key properties of 9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid?
9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid has a molecular weight of 437.97 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid is sourced from PubChem (CID 89267732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).