methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate

C22H27ClFNO4S — CID 139616781

IUPACmethyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate
SMILESCOC(=O)CCCCCCCC(NS(=O)(=O)c1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C22H27ClFNO4S/c1-29-22(26)12-6-4-2-3-5-10-20(17-13-15-18(24)16-14-17)25-30(27,28)21-11-8-7-9-19(21)23/h7-9,11,13-16,20,25H,2-6,10,12H2,1H3
InChIKeySJJDIIAJHOWYTM-UHFFFAOYSA-N
MW455.98 g/mol
LogP5.40
Rot. Bonds12

About methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate

methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate (PubChem CID 139616781) has the molecular formula C22H27ClFNO4S and a molecular weight of 455.98 g/mol. Its IUPAC name is methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate.

Molecular Properties

Compound Namemethyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate
PubChem CID139616781
Molecular FormulaC22H27ClFNO4S
Molecular Weight455.98 g/mol
Exact Mass455.13
IUPAC Namemethyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate
SMILESCOC(=O)CCCCCCCC(NS(=O)(=O)c1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C22H27ClFNO4S/c1-29-22(26)12-6-4-2-3-5-10-20(17-13-15-18(24)16-14-17)25-30(27,28)21-11-8-7-9-19(21)23/h7-9,11,13-16,20,25H,2-6,10,12H2,1H3
InChIKeySJJDIIAJHOWYTM-UHFFFAOYSA-N
XLogP5.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-Chlorophenyl)sulphonylamino]ethyl]-5-[(4-fluorophenyl)methyl]benzenepropanoic acid
CID 9891134
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[(3-fluorophenyl)methyl]phenyl]propanoic acid
CID 44305385
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
4-[4-[1-[(4-Chlorophenyl)sulfonylamino]-5,5,6,6,6-pentafluorohexyl]phenyl]butanoic acid
CID 44214451
Methyl 2-{[(2-chlorophenyl)sulfonyl]amino}-2-phenylacetate
CID 2765075
3-[(3-Chloro-4-fluorophenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25037765
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[2-(4-fluorophenyl)ethyl]phenyl]propanoic acid
CID 44211702
4-[4-[1-[(4-Chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]butanoic acid
CID 9911673
4-[4-[[(4-Chlorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoic acid
CID 10411178
4-[4-[1-(4-Chlorophenylsulfonylamino)-2-phenylethyl]phenyl]butyric Acid
CID 11798102
2-(4-Chloro-benzenesulfonylamino)-3-Phenyl-propionic acid methyl ester
CID 3330873
4-chloro-N-[(4-fluorophenyl)sulfonyl]phenylalanine
CID 2910381

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate?
The IUPAC name of methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate (CID 139616781) is methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate.
What is the SMILES notation for methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate?
The canonical SMILES for methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate is COC(=O)CCCCCCCC(NS(=O)(=O)c1ccccc1Cl)c1ccc(F)cc1.
What is the InChIKey of methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate?
The InChIKey is SJJDIIAJHOWYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFNO4S/c1-29-22(26)12-6-4-2-3-5-10-20(17-13-15-18(24)16-14-17)25-30(27,28)21-11-8-7-9-19(21)23/h7-9,11,13-16,20,25H,2-6,10,12H2,1H3.
What are the key properties of methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate?
methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate has a molecular weight of 455.98 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate is sourced from PubChem (CID 139616781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).