tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate

C28H29Cl2N5O6S2 — CID 59276936

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(N3CCS(=O)(=O)CC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H29Cl2N5O6S2/c1-28(2,3)41-27(36)18-35(43(39,40)23-16-20(29)15-21(30)17-23)22-4-5-24-19(14-22)8-9-34(24)26-7-6-25(31-32-26)33-10-12-42(37,38)13-11-33/h4-9,14-17H,10-13,18H2,1-3H3
InChIKeyDLZIHUBOOVOTEM-UHFFFAOYSA-N
MW666.61 g/mol
LogP4.50
Rot. Bonds7

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate (PubChem CID 59276936) has the molecular formula C28H29Cl2N5O6S2 and a molecular weight of 666.61 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate
PubChem CID59276936
Molecular FormulaC28H29Cl2N5O6S2
Molecular Weight666.61 g/mol
Exact Mass665.09
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(N3CCS(=O)(=O)CC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H29Cl2N5O6S2/c1-28(2,3)41-27(36)18-35(43(39,40)23-16-20(29)15-21(30)17-23)22-4-5-24-19(14-22)8-9-34(24)26-7-6-25(31-32-26)33-10-12-42(37,38)13-11-33/h4-9,14-17H,10-13,18H2,1-3H3
InChIKeyDLZIHUBOOVOTEM-UHFFFAOYSA-N
XLogP4.50
TPSA131.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.61
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate (CID 59276936) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(N3CCS(=O)(=O)CC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate?
The InChIKey is DLZIHUBOOVOTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O6S2/c1-28(2,3)41-27(36)18-35(43(39,40)23-16-20(29)15-21(30)17-23)22-4-5-24-19(14-22)8-9-34(24)26-7-6-25(31-32-26)33-10-12-42(37,38)13-11-33/h4-9,14-17H,10-13,18H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate has a molecular weight of 666.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 59276936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).