3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid

C23H17Cl3N4O4S — CID 56953176

IUPAC3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc3c(cnn3C3CC3)c2)c2ncc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl3N4O4S/c24-16-9-19(26)22(27-11-16)29(35(33,34)21-6-2-14(23(31)32)8-18(21)25)12-13-1-5-20-15(7-13)10-28-30(20)17-3-4-17/h1-2,5-11,17H,3-4,12H2,(H,31,32)
InChIKeyIFMHNYKKKFRMBO-UHFFFAOYSA-N
MW551.84 g/mol
LogP5.82
Rot. Bonds7

About 3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid

3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid (PubChem CID 56953176) has the molecular formula C23H17Cl3N4O4S and a molecular weight of 551.84 g/mol. Its IUPAC name is 3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid
PubChem CID56953176
Molecular FormulaC23H17Cl3N4O4S
Molecular Weight551.84 g/mol
Exact Mass550.00
IUPAC Name3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc3c(cnn3C3CC3)c2)c2ncc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl3N4O4S/c24-16-9-19(26)22(27-11-16)29(35(33,34)21-6-2-14(23(31)32)8-18(21)25)12-13-1-5-20-15(7-13)10-28-30(20)17-3-4-17/h1-2,5-11,17H,3-4,12H2,(H,31,32)
InChIKeyIFMHNYKKKFRMBO-UHFFFAOYSA-N
XLogP5.82
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.84
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid (CID 56953176) is 3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc3c(cnn3C3CC3)c2)c2ncc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid?
The InChIKey is IFMHNYKKKFRMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N4O4S/c24-16-9-19(26)22(27-11-16)29(35(33,34)21-6-2-14(23(31)32)8-18(21)25)12-13-1-5-20-15(7-13)10-28-30(20)17-3-4-17/h1-2,5-11,17H,3-4,12H2,(H,31,32).
What are the key properties of 3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid?
3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid has a molecular weight of 551.84 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 56953176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).