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

C34H30BrF2N4O8PS2 — CID 69257271

IUPAC3-[3-[5-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(-c3nnc(N(Cc4ccc(CP(=O)(OF)OF)c(Br)c4)c4ccc(S(=O)(=O)N5CCCCC5)cc4)s3)c2)c1
InChIInChI=1S/C34H30BrF2N4O8PS2/c35-31-18-23(10-11-26(31)22-50(44,48-36)49-37)21-41(27-12-14-30(15-13-27)52(45,46)40-16-2-1-3-17-40)34-39-38-32(51-34)24-6-4-8-28(19-24)47-29-9-5-7-25(20-29)33(42)43/h4-15,18-20H,1-3,16-17,21-22H2,(H,42,43)
InChIKeyIVVRATZHYCHYEX-UHFFFAOYSA-N
MW835.64 g/mol
LogP9.47
Rot. Bonds14

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

3-[3-[5-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid (PubChem CID 69257271) 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-(difluorooxyphosphorylmethyl)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-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid
PubChem CID69257271
Molecular FormulaC34H30BrF2N4O8PS2
Molecular Weight835.64 g/mol
Exact Mass834.04
IUPAC Name3-[3-[5-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(-c3nnc(N(Cc4ccc(CP(=O)(OF)OF)c(Br)c4)c4ccc(S(=O)(=O)N5CCCCC5)cc4)s3)c2)c1
InChIInChI=1S/C34H30BrF2N4O8PS2/c35-31-18-23(10-11-26(31)22-50(44,48-36)49-37)21-41(27-12-14-30(15-13-27)52(45,46)40-16-2-1-3-17-40)34-39-38-32(51-34)24-6-4-8-28(19-24)47-29-9-5-7-25(20-29)33(42)43/h4-15,18-20H,1-3,16-17,21-22H2,(H,42,43)
InChIKeyIVVRATZHYCHYEX-UHFFFAOYSA-N
XLogP9.47
TPSA148.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.64
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837187
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23912244
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385972
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
N-benzyl-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385970
4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid
CID 120702439
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)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-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid (CID 69257271) is 3-[3-[5-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)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-(difluorooxyphosphorylmethyl)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-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid is O=C(O)c1cccc(Oc2cccc(-c3nnc(N(Cc4ccc(CP(=O)(OF)OF)c(Br)c4)c4ccc(S(=O)(=O)N5CCCCC5)cc4)s3)c2)c1.
What is the InChIKey of 3-[3-[5-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid?
The InChIKey is IVVRATZHYCHYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrF2N4O8PS2/c35-31-18-23(10-11-26(31)22-50(44,48-36)49-37)21-41(27-12-14-30(15-13-27)52(45,46)40-16-2-1-3-17-40)34-39-38-32(51-34)24-6-4-8-28(19-24)47-29-9-5-7-25(20-29)33(42)43/h4-15,18-20H,1-3,16-17,21-22H2,(H,42,43).
What are the key properties of 3-[3-[5-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid?
3-[3-[5-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)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 9.47, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-piperidin-1-ylsulfonylanilino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 69257271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).