ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate

C23H22ClFN2O4S — CID 156767968

IUPACethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2cc(Cl)cc(F)c2NS(=O)(=O)c2cncc(C)c2C)cc1
InChIInChI=1S/C23H22ClFN2O4S/c1-4-31-22(28)9-16-5-7-17(8-6-16)19-10-18(24)11-20(25)23(19)27-32(29,30)21-13-26-12-14(2)15(21)3/h5-8,10-13,27H,4,9H2,1-3H3
InChIKeyMBVAHCVFSRRJBR-UHFFFAOYSA-N
MW476.96 g/mol
LogP5.06
Rot. Bonds7

About ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate

ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate (PubChem CID 156767968) has the molecular formula C23H22ClFN2O4S and a molecular weight of 476.96 g/mol. Its IUPAC name is ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate
PubChem CID156767968
Molecular FormulaC23H22ClFN2O4S
Molecular Weight476.96 g/mol
Exact Mass476.10
IUPAC Nameethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2cc(Cl)cc(F)c2NS(=O)(=O)c2cncc(C)c2C)cc1
InChIInChI=1S/C23H22ClFN2O4S/c1-4-31-22(28)9-16-5-7-17(8-6-16)19-10-18(24)11-20(25)23(19)27-32(29,30)21-13-26-12-14(2)15(21)3/h5-8,10-13,27H,4,9H2,1-3H3
InChIKeyMBVAHCVFSRRJBR-UHFFFAOYSA-N
XLogP5.06
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[5-chloro-2-[(5-ethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenoxy]-2-methylpropanoate
CID 156767952
ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate
CID 156767959
ethyl 2-[4-[(4-bromo-2-ethylphenyl)sulfonylamino]phenyl]acetate
CID 4984042
[(2R)-1-amino-1-oxopropan-2-yl] 2-[4-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]acetate
CID 8582599
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
ethyl 2-(5-chloro-2-fluoro-4-methylphenyl)acetate
CID 134614344
ethyl 2-[4-[(5-chloro-2-hydroxybenzoyl)amino]phenyl]acetate
CID 76852556
ethyl 2-[4-(benzenesulfonamido)phenyl]acetate
CID 23333624
ethyl (3R)-3-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 149101647
ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
CID 90112555
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
CID 67706856
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate (CID 156767968) is ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2cc(Cl)cc(F)c2NS(=O)(=O)c2cncc(C)c2C)cc1.
What is the InChIKey of ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate?
The InChIKey is MBVAHCVFSRRJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O4S/c1-4-31-22(28)9-16-5-7-17(8-6-16)19-10-18(24)11-20(25)23(19)27-32(29,30)21-13-26-12-14(2)15(21)3/h5-8,10-13,27H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate?
ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate has a molecular weight of 476.96 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-chloro-2-[(4,5-dimethyl-3-pyridinyl)sulfonylamino]-3-fluorophenyl]phenyl]acetate is sourced from PubChem (CID 156767968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).