2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid

C19H13Cl2N5O4S — CID 59276992

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(c1)ncn2-c1ncccn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H13Cl2N5O4S/c20-12-6-13(21)8-15(7-12)31(29,30)26(10-18(27)28)14-2-3-17-16(9-14)24-11-25(17)19-22-4-1-5-23-19/h1-9,11H,10H2,(H,27,28)
InChIKeyBQCBGFAYVXPQRA-UHFFFAOYSA-N
MW478.32 g/mol
LogP3.40
Rot. Bonds6

About 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid (PubChem CID 59276992) has the molecular formula C19H13Cl2N5O4S and a molecular weight of 478.32 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid
PubChem CID59276992
Molecular FormulaC19H13Cl2N5O4S
Molecular Weight478.32 g/mol
Exact Mass477.01
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(c1)ncn2-c1ncccn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H13Cl2N5O4S/c20-12-6-13(21)8-15(7-12)31(29,30)26(10-18(27)28)14-2-3-17-16(9-14)24-11-25(17)19-22-4-1-5-23-19/h1-9,11H,10H2,(H,27,28)
InChIKeyBQCBGFAYVXPQRA-UHFFFAOYSA-N
XLogP3.40
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(3-amino-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59276864
2-[[1-(4-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59277248
2-[(3,5-dichlorophenyl)sulfonyl-(1-naphthalen-2-ylindol-5-yl)amino]acetic acid
CID 59277445
2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid
CID 59277010
2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid
CID 59277451
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-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid
CID 59276848
2-[[1-(2-cyanophenyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59277065
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-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
CID 59277220
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid (CID 59276992) is 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid is O=C(O)CN(c1ccc2c(c1)ncn2-c1ncccn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid?
The InChIKey is BQCBGFAYVXPQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N5O4S/c20-12-6-13(21)8-15(7-12)31(29,30)26(10-18(27)28)14-2-3-17-16(9-14)24-11-25(17)19-22-4-1-5-23-19/h1-9,11H,10H2,(H,27,28).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid has a molecular weight of 478.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylbenzimidazol-5-yl)amino]acetic acid is sourced from PubChem (CID 59276992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).