tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate

C18H24ClN3O4S2 — CID 155114508

IUPACtert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc3nc(Cl)sc3c2)CCC1
InChIInChI=1S/C18H24ClN3O4S2/c1-18(2,3)26-17(23)21-8-4-10-22(11-5-9-21)28(24,25)13-6-7-14-15(12-13)27-16(19)20-14/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyZIFUTXXVYPWSBY-UHFFFAOYSA-N
MW445.99 g/mol
LogP3.97
Rot. Bonds2

About tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate

tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate (PubChem CID 155114508) has the molecular formula C18H24ClN3O4S2 and a molecular weight of 445.99 g/mol. Its IUPAC name is tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate
PubChem CID155114508
Molecular FormulaC18H24ClN3O4S2
Molecular Weight445.99 g/mol
Exact Mass445.09
IUPAC Nametert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc3nc(Cl)sc3c2)CCC1
InChIInChI=1S/C18H24ClN3O4S2/c1-18(2,3)26-17(23)21-8-4-10-22(11-5-9-21)28(24,25)13-6-7-14-15(12-13)27-16(19)20-14/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyZIFUTXXVYPWSBY-UHFFFAOYSA-N
XLogP3.97
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate?
The IUPAC name of tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate (CID 155114508) is tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc3nc(Cl)sc3c2)CCC1.
What is the InChIKey of tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate?
The InChIKey is ZIFUTXXVYPWSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4S2/c1-18(2,3)26-17(23)21-8-4-10-22(11-5-9-21)28(24,25)13-6-7-14-15(12-13)27-16(19)20-14/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate?
tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate has a molecular weight of 445.99 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate is sourced from PubChem (CID 155114508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).