2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid

C20H16Cl2N4O4S — CID 59277451

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid
SMILESCn1cc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1
InChIInChI=1S/C20H16Cl2N4O4S/c1-24-11-17(10-23-24)25-5-4-13-6-16(2-3-19(13)25)26(12-20(27)28)31(29,30)18-8-14(21)7-15(22)9-18/h2-11H,12H2,1H3,(H,27,28)
InChIKeyLRRPJZNXTMMQPO-UHFFFAOYSA-N
MW479.35 g/mol
LogP3.95
Rot. Bonds6

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid (PubChem CID 59277451) has the molecular formula C20H16Cl2N4O4S and a molecular weight of 479.35 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid
PubChem CID59277451
Molecular FormulaC20H16Cl2N4O4S
Molecular Weight479.35 g/mol
Exact Mass478.03
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid
SMILESCn1cc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1
InChIInChI=1S/C20H16Cl2N4O4S/c1-24-11-17(10-23-24)25-5-4-13-6-16(2-3-19(13)25)26(12-20(27)28)31(29,30)18-8-14(21)7-15(22)9-18/h2-11H,12H2,1H3,(H,27,28)
InChIKeyLRRPJZNXTMMQPO-UHFFFAOYSA-N
XLogP3.95
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate
CID 59276783
2-[(3,5-dichlorophenyl)sulfonyl-(1-naphthalen-2-ylindol-5-yl)amino]acetic acid
CID 59277445
2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid
CID 59276754
2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid
CID 59277010
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid
CID 59277305
2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid
CID 59276848
2-[[1-(3-amino-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59276864
2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride
CID 68585637
2-[[1-(2-cyanophenyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59277065
2-[[1-(4-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59277248
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid
CID 143735414
2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59277144

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid (CID 59277451) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid is Cn1cc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid?
The InChIKey is LRRPJZNXTMMQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4S/c1-24-11-17(10-23-24)25-5-4-13-6-16(2-3-19(13)25)26(12-20(27)28)31(29,30)18-8-14(21)7-15(22)9-18/h2-11H,12H2,1H3,(H,27,28).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid has a molecular weight of 479.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59277451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).