2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

C20H11Cl4NO5S — CID 88891408

IUPAC2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H11Cl4NO5S/c21-15-13(14(20(27)28)16(22)18(24)17(15)23)19(26)25-10-6-8-12(9-7-10)31(29,30)11-4-2-1-3-5-11/h1-9H,(H,25,26)(H,27,28)
InChIKeyDIXRMAGFTHQCFR-UHFFFAOYSA-N
MW519.19 g/mol
LogP6.08
Rot. Bonds5

About 2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 88891408) has the molecular formula C20H11Cl4NO5S and a molecular weight of 519.19 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
PubChem CID88891408
Molecular FormulaC20H11Cl4NO5S
Molecular Weight519.19 g/mol
Exact Mass516.91
IUPAC Name2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H11Cl4NO5S/c21-15-13(14(20(27)28)16(22)18(24)17(15)23)19(26)25-10-6-8-12(9-7-10)31(29,30)11-4-2-1-3-5-11/h1-9H,(H,25,26)(H,27,28)
InChIKeyDIXRMAGFTHQCFR-UHFFFAOYSA-N
XLogP6.08
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.19
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid
CID 5211269
2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785462
2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 22784525
[4-(4-chlorophenyl)sulfonylphenyl]carbamic acid
CID 18450250
N-[4-(benzenesulfonyl)phenyl]-2,2,2-trifluoroacetamide
CID 131852564
2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785593
2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896046
(2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 10232620
2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784537
2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785559
2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid
CID 139781682
2-[[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896078

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (CID 88891408) is 2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is DIXRMAGFTHQCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl4NO5S/c21-15-13(14(20(27)28)16(22)18(24)17(15)23)19(26)25-10-6-8-12(9-7-10)31(29,30)11-4-2-1-3-5-11/h1-9H,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 519.19 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 88891408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).