2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

C28H29Cl2N5O5S2 — CID 68585987

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ccc(N3CCS(=O)CC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H29Cl2N5O5S2/c1-28(2,3)26(27(36)37)35(42(39,40)22-16-19(29)15-20(30)17-22)21-4-5-23-18(14-21)8-9-34(23)25-7-6-24(31-32-25)33-10-12-41(38)13-11-33/h4-9,14-17,26H,10-13H2,1-3H3,(H,36,37)
InChIKeyKRNJBIFBDMBPPD-UHFFFAOYSA-N
MW650.61 g/mol
LogP4.99
Rot. Bonds7

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68585987) has the molecular formula C28H29Cl2N5O5S2 and a molecular weight of 650.61 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68585987
Molecular FormulaC28H29Cl2N5O5S2
Molecular Weight650.61 g/mol
Exact Mass649.10
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ccc(N3CCS(=O)CC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H29Cl2N5O5S2/c1-28(2,3)26(27(36)37)35(42(39,40)22-16-19(29)15-20(30)17-22)21-4-5-23-18(14-21)8-9-34(23)25-7-6-24(31-32-25)33-10-12-41(38)13-11-33/h4-9,14-17,26H,10-13H2,1-3H3,(H,36,37)
InChIKeyKRNJBIFBDMBPPD-UHFFFAOYSA-N
XLogP4.99
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68585987) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ccc(N3CCS(=O)CC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is KRNJBIFBDMBPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O5S2/c1-28(2,3)26(27(36)37)35(42(39,40)22-16-19(29)15-20(30)17-22)21-4-5-23-18(14-21)8-9-34(23)25-7-6-24(31-32-25)33-10-12-41(38)13-11-33/h4-9,14-17,26H,10-13H2,1-3H3,(H,36,37).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 650.61 g/mol, XLogP of 4.99, 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-(1-oxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68585987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).