2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide

C50H49Cl2F2N5O11S2 — CID 159633700

IUPAC2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(=O)N(C)C)c(Cl)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)ccn1
InChIInChI=1S/C26H27ClFN3O5S.C24H22ClFN2O6S/c1-15(2)20-11-17(28)12-21(16-8-9-29-25(10-16)36-5)22(20)14-24(32)30-37(34,35)18-6-7-19(23(27)13-18)26(33)31(3)4;1-13(2)18-9-15(26)10-19(14-6-7-27-23(8-14)34-3)20(18)12-22(29)28-35(32,33)16-4-5-17(24(30)31)21(25)11-16/h6-13,15H,14H2,1-5H3,(H,30,32);4-11,13H,12H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyMPLSBLLCOMGORU-UHFFFAOYSA-N
MW1069.00 g/mol
LogP8.84
Rot. Bonds16

About 2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide

2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide (PubChem CID 159633700) has the molecular formula C50H49Cl2F2N5O11S2 and a molecular weight of 1069.00 g/mol. Its IUPAC name is 2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide
PubChem CID159633700
Molecular FormulaC50H49Cl2F2N5O11S2
Molecular Weight1069.00 g/mol
Exact Mass1067.22
IUPAC Name2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(=O)N(C)C)c(Cl)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)ccn1
InChIInChI=1S/C26H27ClFN3O5S.C24H22ClFN2O6S/c1-15(2)20-11-17(28)12-21(16-8-9-29-25(10-16)36-5)22(20)14-24(32)30-37(34,35)18-6-7-19(23(27)13-18)26(33)31(3)4;1-13(2)18-9-15(26)10-19(14-6-7-27-23(8-14)34-3)20(18)12-22(29)28-35(32,33)16-4-5-17(24(30)31)21(25)11-16/h6-13,15H,14H2,1-5H3,(H,30,32);4-11,13H,12H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyMPLSBLLCOMGORU-UHFFFAOYSA-N
XLogP8.84
TPSA228.33 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.00
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide (CID 159633700) is 2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(=O)N(C)C)c(Cl)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)ccn1.
What is the InChIKey of 2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide?
The InChIKey is MPLSBLLCOMGORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O5S.C24H22ClFN2O6S/c1-15(2)20-11-17(28)12-21(16-8-9-29-25(10-16)36-5)22(20)14-24(32)30-37(34,35)18-6-7-19(23(27)13-18)26(33)31(3)4;1-13(2)18-9-15(26)10-19(14-6-7-27-23(8-14)34-3)20(18)12-22(29)28-35(32,33)16-4-5-17(24(30)31)21(25)11-16/h6-13,15H,14H2,1-5H3,(H,30,32);4-11,13H,12H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide?
2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide has a molecular weight of 1069.00 g/mol, XLogP of 8.84, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]benzoic acid;2-chloro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 159633700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).