2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C23H17Cl4N3O6S2 — CID 22785462

IUPAC2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H17Cl4N3O6S2/c1-10(21(31)29-12-4-8-14(9-5-12)38(28,35)36)37-13-6-2-11(3-7-13)30-22(32)15-16(23(33)34)18(25)20(27)19(26)17(15)24/h2-10H,1H3,(H,29,31)(H,30,32)(H,33,34)(H2,28,35,36)
InChIKeyGBTSHFNGTWGMCC-UHFFFAOYSA-N
MW637.35 g/mol
LogP6.02
Rot. Bonds8

About 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785462) has the molecular formula C23H17Cl4N3O6S2 and a molecular weight of 637.35 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785462
Molecular FormulaC23H17Cl4N3O6S2
Molecular Weight637.35 g/mol
Exact Mass634.93
IUPAC Name2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H17Cl4N3O6S2/c1-10(21(31)29-12-4-8-14(9-5-12)38(28,35)36)37-13-6-2-11(3-7-13)30-22(32)15-16(23(33)34)18(25)20(27)19(26)17(15)24/h2-10H,1H3,(H,29,31)(H,30,32)(H,33,34)(H2,28,35,36)
InChIKeyGBTSHFNGTWGMCC-UHFFFAOYSA-N
XLogP6.02
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.35
LogP ≤ 56.02
H-Bond Donors ≤ 54
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

2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785410
2,3,4,5-tetrachloro-6-[[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785408
(2R)-2-(4-fluorophenyl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2639557
2,3,4,5-tetrachloro-6-[[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785444
4-methoxy-N-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]benzamide
CID 23098487
N-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 22777234
2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895837
(2R)-2-(3,4-difluorophenyl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7737171
2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 23098069
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384397
N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384817
2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 88891408

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785462) is 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is GBTSHFNGTWGMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl4N3O6S2/c1-10(21(31)29-12-4-8-14(9-5-12)38(28,35)36)37-13-6-2-11(3-7-13)30-22(32)15-16(23(33)34)18(25)20(27)19(26)17(15)24/h2-10H,1H3,(H,29,31)(H,30,32)(H,33,34)(H2,28,35,36).
What are the key properties of 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 637.35 g/mol, XLogP of 6.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).