tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate

C14H24N4O4S — CID 2815743

IUPACtert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCn1cnc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C14H24N4O4S/c1-14(2,3)22-13(19)17-6-5-7-18(9-8-17)23(20,21)12-10-16(4)11-15-12/h10-11H,5-9H2,1-4H3
InChIKeyXRBBIVWKVVJMSG-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.05
Rot. Bonds2

About tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate

tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 2815743) has the molecular formula C14H24N4O4S and a molecular weight of 344.44 g/mol. Its IUPAC name is tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID2815743
Molecular FormulaC14H24N4O4S
Molecular Weight344.44 g/mol
Exact Mass344.15
IUPAC Nametert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCn1cnc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C14H24N4O4S/c1-14(2,3)22-13(19)17-6-5-7-18(9-8-17)23(20,21)12-10-16(4)11-15-12/h10-11H,5-9H2,1-4H3
InChIKeyXRBBIVWKVVJMSG-UHFFFAOYSA-N
XLogP1.05
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate (CID 2815743) is tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate is Cn1cnc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is XRBBIVWKVVJMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4S/c1-14(2,3)22-13(19)17-6-5-7-18(9-8-17)23(20,21)12-10-16(4)11-15-12/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate?
tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 2815743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).