2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid

C27H16F4N2O7S — CID 88891474

IUPAC2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid
SMILESO=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3C(=O)O)c2)c1)Oc1ccccc1
InChIInChI=1S/C27H16F4N2O7S/c28-21-19(20(26(35)36)22(29)24(31)23(21)30)25(34)32-14-6-4-10-17(12-14)41(38,39)18-11-5-7-15(13-18)33-27(37)40-16-8-2-1-3-9-16/h1-13H,(H,32,34)(H,33,37)(H,35,36)
InChIKeyJRTPKNFKOASJTJ-UHFFFAOYSA-N
MW588.49 g/mol
LogP5.64
Rot. Bonds7

About 2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid (PubChem CID 88891474) has the molecular formula C27H16F4N2O7S and a molecular weight of 588.49 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid
PubChem CID88891474
Molecular FormulaC27H16F4N2O7S
Molecular Weight588.49 g/mol
Exact Mass588.06
IUPAC Name2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid
SMILESO=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3C(=O)O)c2)c1)Oc1ccccc1
InChIInChI=1S/C27H16F4N2O7S/c28-21-19(20(26(35)36)22(29)24(31)23(21)30)25(34)32-14-6-4-10-17(12-14)41(38,39)18-11-5-7-15(13-18)33-27(37)40-16-8-2-1-3-9-16/h1-13H,(H,32,34)(H,33,37)(H,35,36)
InChIKeyJRTPKNFKOASJTJ-UHFFFAOYSA-N
XLogP5.64
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
3-(benzenesulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 171989498
N-[3-(benzenesulfonyl)phenyl]acetamide;molecular hydrogen
CID 142001104
N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
CID 58602789
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
2,3,5,6-tetrafluoro-1-N,4-N-bis(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 3094065
2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 88891404
2,3,4,5-tetrafluoro-6-[(3-methoxy-4-methylphenyl)carbamoyl]benzoic acid
CID 88887347
phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate
CID 171042586
2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 51036938
phenyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 61215909

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid (CID 88891474) is 2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid is O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3C(=O)O)c2)c1)Oc1ccccc1.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid?
The InChIKey is JRTPKNFKOASJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F4N2O7S/c28-21-19(20(26(35)36)22(29)24(31)23(21)30)25(34)32-14-6-4-10-17(12-14)41(38,39)18-11-5-7-15(13-18)33-27(37)40-16-8-2-1-3-9-16/h1-13H,(H,32,34)(H,33,37)(H,35,36).
What are the key properties of 2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid has a molecular weight of 588.49 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 88891474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).