(Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid

C22H30ClNO4S — CID 155289788

IUPAC(Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCC1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)O
InChIInChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20?/m0/s1
InChIKeyVVEXPDRCGCQELD-HAWRAWPSSA-N
MW440.01 g/mol
LogP4.79
Rot. Bonds9

About (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid

(Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (PubChem CID 155289788) has the molecular formula C22H30ClNO4S and a molecular weight of 440.01 g/mol. Its IUPAC name is (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
PubChem CID155289788
Molecular FormulaC22H30ClNO4S
Molecular Weight440.01 g/mol
Exact Mass439.16
IUPAC Name(Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCC1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)O
InChIInChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20?/m0/s1
InChIKeyVVEXPDRCGCQELD-HAWRAWPSSA-N
XLogP4.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.01
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 142042416
(Z)-6-[(1R,2R,3S,4S)-3-[[(3,4-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 142042433
4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
3-[(4-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43361136
(Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 91602449
(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 18798057
6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid
CID 173238965
(Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 91255961
4-chloro-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 55084488
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
(Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 59956748
2-[(4-chloro-2-methylphenyl)sulfonylamino]oxyacetic acid
CID 61062135

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (CID 155289788) is (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is Cc1cc(Cl)ccc1S(=O)(=O)NCC1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The InChIKey is VVEXPDRCGCQELD-HAWRAWPSSA-N. The full InChI is InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20?/m0/s1.
What are the key properties of (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
(Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid has a molecular weight of 440.01 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is sourced from PubChem (CID 155289788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).