benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid

C46H48F2N4O9S2 — CID 159403926

IUPACbenzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccccc2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23FN2O4S.C17H18FNO3.C6H7NO2S/c1-15(2)19-12-17(24)13-20(16-9-10-25-23(11-16)30-3)21(19)14-22(27)26-31(28,29)18-7-5-4-6-8-18;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;7-10(8,9)6-4-2-1-3-5-6/h4-13,15H,14H2,1-3H3,(H,26,27);4-8,10H,9H2,1-3H3,(H,20,21);1-5H,(H2,7,8,9)
InChIKeyLNSAPXKMAQAZHA-UHFFFAOYSA-N
MW903.04 g/mol
LogP8.05
Rot. Bonds13

About benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid

benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid (PubChem CID 159403926) has the molecular formula C46H48F2N4O9S2 and a molecular weight of 903.04 g/mol. Its IUPAC name is benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid.

Molecular Properties

Compound Namebenzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
PubChem CID159403926
Molecular FormulaC46H48F2N4O9S2
Molecular Weight903.04 g/mol
Exact Mass902.28
IUPAC Namebenzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccccc2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23FN2O4S.C17H18FNO3.C6H7NO2S/c1-15(2)19-12-17(24)13-20(16-9-10-25-23(11-16)30-3)21(19)14-22(27)26-31(28,29)18-7-5-4-6-8-18;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;7-10(8,9)6-4-2-1-3-5-6/h4-13,15H,14H2,1-3H3,(H,26,27);4-8,10H,9H2,1-3H3,(H,20,21);1-5H,(H2,7,8,9)
InChIKeyLNSAPXKMAQAZHA-UHFFFAOYSA-N
XLogP8.05
TPSA204.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.04
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

4-chlorobenzenesulfonamide;N-(4-chlorophenyl)sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
CID 160866071
N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 155464142
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(5-propan-2-yl-2-pyridinyl)sulfonyl]acetamide
CID 155464127
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide
CID 158165324
N-(4,5-dimethylthiophen-2-yl)sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 155463985
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[4-(2-methoxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
CID 155761087
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[3-(2-hydroxypropan-2-yl)-1-methylpyrazol-5-yl]sulfonylacetamide
CID 155463998
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 175839241
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylacetamide
CID 155463757
4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide
CID 155464125
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(1,3-oxazol-2-yl)acetamide
CID 164724252
2-[4-fluoro-2-[2-[2-methyl-2-(4-methyl-3-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
CID 167684275

Frequently Asked Questions

What is the IUPAC name of benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid?
The IUPAC name of benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid (CID 159403926) is benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid.
What is the SMILES notation for benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid?
The canonical SMILES for benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccccc2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.NS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid?
The InChIKey is LNSAPXKMAQAZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S.C17H18FNO3.C6H7NO2S/c1-15(2)19-12-17(24)13-20(16-9-10-25-23(11-16)30-3)21(19)14-22(27)26-31(28,29)18-7-5-4-6-8-18;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;7-10(8,9)6-4-2-1-3-5-6/h4-13,15H,14H2,1-3H3,(H,26,27);4-8,10H,9H2,1-3H3,(H,20,21);1-5H,(H2,7,8,9).
What are the key properties of benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid?
benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid has a molecular weight of 903.04 g/mol, XLogP of 8.05, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid is sourced from PubChem (CID 159403926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).