2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

C28H31Cl2N5O5S — CID 68587315

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCN(C)CCOc1ccc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C28H31Cl2N5O5S/c1-28(2,3)26(27(36)37)35(41(38,39)22-16-19(29)15-20(30)17-22)21-6-7-23-18(14-21)10-11-34(23)24-8-9-25(32-31-24)40-13-12-33(4)5/h6-11,14-17,26H,12-13H2,1-5H3,(H,36,37)
InChIKeyRXOXMAHMYRCNIS-UHFFFAOYSA-N
MW620.56 g/mol
LogP5.36
Rot. Bonds10

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68587315) has the molecular formula C28H31Cl2N5O5S and a molecular weight of 620.56 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68587315
Molecular FormulaC28H31Cl2N5O5S
Molecular Weight620.56 g/mol
Exact Mass619.14
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCN(C)CCOc1ccc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C28H31Cl2N5O5S/c1-28(2,3)26(27(36)37)35(41(38,39)22-16-19(29)15-20(30)17-22)21-6-7-23-18(14-21)10-11-34(23)24-8-9-25(32-31-24)40-13-12-33(4)5/h6-11,14-17,26H,12-13H2,1-5H3,(H,36,37)
InChIKeyRXOXMAHMYRCNIS-UHFFFAOYSA-N
XLogP5.36
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68587315) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is CN(C)CCOc1ccc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is RXOXMAHMYRCNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O5S/c1-28(2,3)26(27(36)37)35(41(38,39)22-16-19(29)15-20(30)17-22)21-6-7-23-18(14-21)10-11-34(23)24-8-9-25(32-31-24)40-13-12-33(4)5/h6-11,14-17,26H,12-13H2,1-5H3,(H,36,37).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 620.56 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethoxy]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68587315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).