6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C20H18F2N2O5S — CID 42889557

IUPAC6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H18F2N2O5S/c21-17-10-9-14(11-18(17)22)30(28,29)24-13-7-5-12(6-8-13)23-19(25)15-3-1-2-4-16(15)20(26)27/h1-2,5-11,15-16,24H,3-4H2,(H,23,25)(H,26,27)
InChIKeyNAGRFWWSAURIFI-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.37
Rot. Bonds6

About 6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 42889557) has the molecular formula C20H18F2N2O5S and a molecular weight of 436.44 g/mol. Its IUPAC name is 6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID42889557
Molecular FormulaC20H18F2N2O5S
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Name6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H18F2N2O5S/c21-17-10-9-14(11-18(17)22)30(28,29)24-13-7-5-12(6-8-13)23-19(25)15-3-1-2-4-16(15)20(26)27/h1-2,5-11,15-16,24H,3-4H2,(H,23,25)(H,26,27)
InChIKeyNAGRFWWSAURIFI-UHFFFAOYSA-N
XLogP3.37
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45312079
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]piperidine-2-carboxamide
CID 119270164
(1S,6R)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1009398
(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127036
(1R,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127034
(1R,6R)-6-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 28976910
6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2933220
(1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 29055994
N-(3,4-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 7788321
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
N-[3-[(3,4-difluorophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35540844

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 42889557) is 6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NAGRFWWSAURIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O5S/c21-17-10-9-14(11-18(17)22)30(28,29)24-13-7-5-12(6-8-13)23-19(25)15-3-1-2-4-16(15)20(26)27/h1-2,5-11,15-16,24H,3-4H2,(H,23,25)(H,26,27).
What are the key properties of 6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 436.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 42889557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).