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

C27H28Cl2N4O5S — CID 68586537

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ccc(CCCO)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H28Cl2N4O5S/c1-27(2,3)25(26(35)36)33(39(37,38)22-15-18(28)14-19(29)16-22)21-7-8-23-17(13-21)10-11-32(23)24-9-6-20(30-31-24)5-4-12-34/h6-11,13-16,25,34H,4-5,12H2,1-3H3,(H,35,36)
InChIKeyYFWKAZHZTWKHJG-UHFFFAOYSA-N
MW591.52 g/mol
LogP5.35
Rot. Bonds9

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

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68586537) has the molecular formula C27H28Cl2N4O5S and a molecular weight of 591.52 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68586537
Molecular FormulaC27H28Cl2N4O5S
Molecular Weight591.52 g/mol
Exact Mass590.12
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ccc(CCCO)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H28Cl2N4O5S/c1-27(2,3)25(26(35)36)33(39(37,38)22-15-18(28)14-19(29)16-22)21-7-8-23-17(13-21)10-11-32(23)24-9-6-20(30-31-24)5-4-12-34/h6-11,13-16,25,34H,4-5,12H2,1-3H3,(H,35,36)
InChIKeyYFWKAZHZTWKHJG-UHFFFAOYSA-N
XLogP5.35
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.52
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68586537) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ccc(CCCO)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is YFWKAZHZTWKHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O5S/c1-27(2,3)25(26(35)36)33(39(37,38)22-15-18(28)14-19(29)16-22)21-7-8-23-17(13-21)10-11-32(23)24-9-6-20(30-31-24)5-4-12-34/h6-11,13-16,25,34H,4-5,12H2,1-3H3,(H,35,36).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 591.52 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxypropyl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68586537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).