2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid

C22H18Cl2N2O6S2 — CID 59334956

IUPAC2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H18Cl2N2O6S2/c23-16-11-17(24)13-20(12-16)34(31,32)26(14-22(27)28)18-6-7-21-15(10-18)8-9-25(21)33(29,30)19-4-2-1-3-5-19/h1-7,10-13H,8-9,14H2,(H,27,28)
InChIKeyXGANCRQGTPPXAK-UHFFFAOYSA-N
MW541.43 g/mol
LogP4.02
Rot. Bonds7

About 2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid

2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid (PubChem CID 59334956) has the molecular formula C22H18Cl2N2O6S2 and a molecular weight of 541.43 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
PubChem CID59334956
Molecular FormulaC22H18Cl2N2O6S2
Molecular Weight541.43 g/mol
Exact Mass540.00
IUPAC Name2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H18Cl2N2O6S2/c23-16-11-17(24)13-20(12-16)34(31,32)26(14-22(27)28)18-6-7-21-15(10-18)8-9-25(21)33(29,30)19-4-2-1-3-5-19/h1-7,10-13H,8-9,14H2,(H,27,28)
InChIKeyXGANCRQGTPPXAK-UHFFFAOYSA-N
XLogP4.02
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetic acid
CID 59277459
[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid
CID 25147517
1-(benzenesulfonyl)-N-cyclopropyl-N-phenyl-2,3-dihydroindol-5-amine
CID 175252645
2-[[1-(2-cyanophenyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59277065
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
1-(benzenesulfonyl)-2,3-dihydroindol-5-amine
CID 16642564
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate
CID 59277293
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylimidazol-2-yl)-2,3-dihydroindol-5-yl]amino]acetate
CID 59277138
2-[(3,5-dichlorophenyl)sulfonyl-(1-naphthalen-2-ylindol-5-yl)amino]acetic acid
CID 59277445
2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid
CID 59276992
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate
CID 59335034
2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid
CID 59277451

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid (CID 59334956) is 2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid is O=C(O)CN(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The InChIKey is XGANCRQGTPPXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O6S2/c23-16-11-17(24)13-20(12-16)34(31,32)26(14-22(27)28)18-6-7-21-15(10-18)8-9-25(21)33(29,30)19-4-2-1-3-5-19/h1-7,10-13H,8-9,14H2,(H,27,28).
What are the key properties of 2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid has a molecular weight of 541.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 59334956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).