2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid

C24H21Cl2N5O4S2 — CID 59276827

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(ccn2-c2ccc(N3CCSCC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H21Cl2N5O4S2/c25-17-12-18(26)14-20(13-17)37(34,35)31(15-24(32)33)19-1-2-21-16(11-19)5-6-30(21)23-4-3-22(27-28-23)29-7-9-36-10-8-29/h1-6,11-14H,7-10,15H2,(H,32,33)
InChIKeyFNYIZYHSLALFIY-UHFFFAOYSA-N
MW578.50 g/mol
LogP4.56
Rot. Bonds7

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid (PubChem CID 59276827) has the molecular formula C24H21Cl2N5O4S2 and a molecular weight of 578.50 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid
PubChem CID59276827
Molecular FormulaC24H21Cl2N5O4S2
Molecular Weight578.50 g/mol
Exact Mass577.04
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(ccn2-c2ccc(N3CCSCC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H21Cl2N5O4S2/c25-17-12-18(26)14-20(13-17)37(34,35)31(15-24(32)33)19-1-2-21-16(11-19)5-6-30(21)23-4-3-22(27-28-23)29-7-9-36-10-8-29/h1-6,11-14H,7-10,15H2,(H,32,33)
InChIKeyFNYIZYHSLALFIY-UHFFFAOYSA-N
XLogP4.56
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.50
LogP ≤ 54.56
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-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid (CID 59276827) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid is O=C(O)CN(c1ccc2c(ccn2-c2ccc(N3CCSCC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
The InChIKey is FNYIZYHSLALFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O4S2/c25-17-12-18(26)14-20(13-17)37(34,35)31(15-24(32)33)19-1-2-21-16(11-19)5-6-30(21)23-4-3-22(27-28-23)29-7-9-36-10-8-29/h1-6,11-14H,7-10,15H2,(H,32,33).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid has a molecular weight of 578.50 g/mol, XLogP of 4.56, 7 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-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59276827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).