methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate

C20H23ClFNO4S — CID 139616798

IUPACmethyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate
SMILESCOC(=O)CCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C20H23ClFNO4S/c1-27-20(24)9-4-2-3-8-19(15-6-5-7-17(22)14-15)23-28(25,26)18-12-10-16(21)11-13-18/h5-7,10-14,19,23H,2-4,8-9H2,1H3
InChIKeyBTSWPLDMDQCDEL-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.62
Rot. Bonds10

About methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate

methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate (PubChem CID 139616798) has the molecular formula C20H23ClFNO4S and a molecular weight of 427.93 g/mol. Its IUPAC name is methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate.

Molecular Properties

Compound Namemethyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate
PubChem CID139616798
Molecular FormulaC20H23ClFNO4S
Molecular Weight427.93 g/mol
Exact Mass427.10
IUPAC Namemethyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate
SMILESCOC(=O)CCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C20H23ClFNO4S/c1-27-20(24)9-4-2-3-8-19(15-6-5-7-17(22)14-15)23-28(25,26)18-12-10-16(21)11-13-18/h5-7,10-14,19,23H,2-4,8-9H2,1H3
InChIKeyBTSWPLDMDQCDEL-UHFFFAOYSA-N
XLogP4.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.62
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 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate?
The IUPAC name of methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate (CID 139616798) is methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate.
What is the SMILES notation for methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate?
The canonical SMILES for methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate is COC(=O)CCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate?
The InChIKey is BTSWPLDMDQCDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO4S/c1-27-20(24)9-4-2-3-8-19(15-6-5-7-17(22)14-15)23-28(25,26)18-12-10-16(21)11-13-18/h5-7,10-14,19,23H,2-4,8-9H2,1H3.
What are the key properties of methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate?
methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate has a molecular weight of 427.93 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate is sourced from PubChem (CID 139616798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).