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

C28H31Cl2N5O6S2 — CID 70899173

IUPACtert-butyl 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)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)C1C=C(Cl)C=C(Cl)C1
InChIInChI=1S/C28H31Cl2N5O6S2/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/h4-9,14-16,23H,10-13,17-18H2,1-3H3
InChIKeyITJBOXLZVXMQTF-UHFFFAOYSA-N
MW668.63 g/mol
LogP4.15
Rot. Bonds7

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

tert-butyl 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate (PubChem CID 70899173) has the molecular formula C28H31Cl2N5O6S2 and a molecular weight of 668.63 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)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-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate
PubChem CID70899173
Molecular FormulaC28H31Cl2N5O6S2
Molecular Weight668.63 g/mol
Exact Mass667.11
IUPAC Nametert-butyl 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)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)C1C=C(Cl)C=C(Cl)C1
InChIInChI=1S/C28H31Cl2N5O6S2/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/h4-9,14-16,23H,10-13,17-18H2,1-3H3
InChIKeyITJBOXLZVXMQTF-UHFFFAOYSA-N
XLogP4.15
TPSA131.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.63
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)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-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate (CID 70899173) is tert-butyl 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)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-dichlorocyclohexa-2,4-dien-1-yl)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-dichlorocyclohexa-2,4-dien-1-yl)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)C1C=C(Cl)C=C(Cl)C1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate?
The InChIKey is ITJBOXLZVXMQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O6S2/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/h4-9,14-16,23H,10-13,17-18H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate has a molecular weight of 668.63 g/mol, XLogP of 4.15, 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-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 70899173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).