3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid

C34H30BrF2N4O8PS2 — CID 69257270

IUPAC3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(-c3nnc(N(Cc4ccc(C(F)(F)P(=O)(O)O)c(Br)c4)c4ccc(S(=O)(=O)N5CCCCC5)cc4)s3)c2)c1
InChIInChI=1S/C34H30BrF2N4O8PS2/c35-30-18-22(10-15-29(30)34(36,37)50(44,45)46)21-41(25-11-13-28(14-12-25)52(47,48)40-16-2-1-3-17-40)33-39-38-31(51-33)23-6-4-8-26(19-23)49-27-9-5-7-24(20-27)32(42)43/h4-15,18-20H,1-3,16-17,21H2,(H,42,43)(H2,44,45,46)
InChIKeyINOFUBPTGHAOQR-UHFFFAOYSA-N
MW835.64 g/mol
LogP8.20
Rot. Bonds12

About 3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid

3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid (PubChem CID 69257270) has the molecular formula C34H30BrF2N4O8PS2 and a molecular weight of 835.64 g/mol. Its IUPAC name is 3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid
PubChem CID69257270
Molecular FormulaC34H30BrF2N4O8PS2
Molecular Weight835.64 g/mol
Exact Mass834.04
IUPAC Name3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(-c3nnc(N(Cc4ccc(C(F)(F)P(=O)(O)O)c(Br)c4)c4ccc(S(=O)(=O)N5CCCCC5)cc4)s3)c2)c1
InChIInChI=1S/C34H30BrF2N4O8PS2/c35-30-18-22(10-15-29(30)34(36,37)50(44,45)46)21-41(25-11-13-28(14-12-25)52(47,48)40-16-2-1-3-17-40)33-39-38-31(51-33)23-6-4-8-26(19-23)49-27-9-5-7-24(20-27)32(42)43/h4-15,18-20H,1-3,16-17,21H2,(H,42,43)(H2,44,45,46)
InChIKeyINOFUBPTGHAOQR-UHFFFAOYSA-N
XLogP8.20
TPSA170.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.64
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[3-[5-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid
CID 69257271
3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid
CID 69256452
[[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11657416
4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
CID 59994257
2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid
CID 69256220
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid
CID 11571150
N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837187
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385972
N-benzyl-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385970
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 55794713

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid?
The IUPAC name of 3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid (CID 69257270) is 3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid is O=C(O)c1cccc(Oc2cccc(-c3nnc(N(Cc4ccc(C(F)(F)P(=O)(O)O)c(Br)c4)c4ccc(S(=O)(=O)N5CCCCC5)cc4)s3)c2)c1.
What is the InChIKey of 3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid?
The InChIKey is INOFUBPTGHAOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrF2N4O8PS2/c35-30-18-22(10-15-29(30)34(36,37)50(44,45)46)21-41(25-11-13-28(14-12-25)52(47,48)40-16-2-1-3-17-40)33-39-38-31(51-33)23-6-4-8-26(19-23)49-27-9-5-7-24(20-27)32(42)43/h4-15,18-20H,1-3,16-17,21H2,(H,42,43)(H2,44,45,46).
What are the key properties of 3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid?
3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid has a molecular weight of 835.64 g/mol, XLogP of 8.20, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 69257270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).