methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate

C22H27ClFNO4S — CID 139616775

IUPACmethyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate
SMILESCOC(=O)CCCCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C22H27ClFNO4S/c1-29-22(26)11-6-4-2-3-5-10-21(17-8-7-9-19(24)16-17)25-30(27,28)20-14-12-18(23)13-15-20/h7-9,12-16,21,25H,2-6,10-11H2,1H3
InChIKeyMRDPSAMIKXGDEJ-UHFFFAOYSA-N
MW455.98 g/mol
LogP5.40
Rot. Bonds12

About methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate

methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate (PubChem CID 139616775) has the molecular formula C22H27ClFNO4S and a molecular weight of 455.98 g/mol. Its IUPAC name is methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate.

Molecular Properties

Compound Namemethyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate
PubChem CID139616775
Molecular FormulaC22H27ClFNO4S
Molecular Weight455.98 g/mol
Exact Mass455.13
IUPAC Namemethyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate
SMILESCOC(=O)CCCCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C22H27ClFNO4S/c1-29-22(26)11-6-4-2-3-5-10-21(17-8-7-9-19(24)16-17)25-30(27,28)20-14-12-18(23)13-15-20/h7-9,12-16,21,25H,2-6,10-11H2,1H3
InChIKeyMRDPSAMIKXGDEJ-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

Daltroban
CID 54343
3-[2-[(4-Chlorophenyl)sulphonylamino]ethyl]-5-[(4-fluorophenyl)methyl]benzenepropanoic acid
CID 9891134
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid
CID 19962396
3-[3-Benzyl-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 44305299
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[(3-fluorophenyl)methyl]phenyl]propanoic acid
CID 44305385
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 10546960
2-{[(4-Chlorophenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2765042
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
(S)-2-(4-chlorophenylsulfonamido)-2-phenylacetic acid
CID 737241
((4-Chloro-3-(trifluoromethyl)phenyl)sulfonyl)phenylalanine
CID 3293557
4-[4-[1-[(4-Chlorophenyl)sulfonylamino]-5,5,6,6,6-pentafluorohexyl]phenyl]butanoic acid
CID 44214451
(2R)-2-[(4-chlorophenyl)sulfonylamino]-2-phenylacetic acid
CID 737242

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate?
The IUPAC name of methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate (CID 139616775) is methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate.
What is the SMILES notation for methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate?
The canonical SMILES for methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate is COC(=O)CCCCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate?
The InChIKey is MRDPSAMIKXGDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFNO4S/c1-29-22(26)11-6-4-2-3-5-10-21(17-8-7-9-19(24)16-17)25-30(27,28)20-14-12-18(23)13-15-20/h7-9,12-16,21,25H,2-6,10-11H2,1H3.
What are the key properties of methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate?
methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-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-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate is sourced from PubChem (CID 139616775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).