tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

C19H26N4O4S — CID 2815540

IUPACtert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C19H26N4O4S/c1-19(2,3)27-18(24)21-11-5-12-22(15-14-21)28(25,26)17-8-6-16(7-9-17)23-13-4-10-20-23/h4,6-10,13H,5,11-12,14-15H2,1-3H3
InChIKeyAUSFSDGFCQZQNP-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 2815540) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID2815540
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Nametert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C19H26N4O4S/c1-19(2,3)27-18(24)21-11-5-12-22(15-14-21)28(25,26)17-8-6-16(7-9-17)23-13-4-10-20-23/h4,6-10,13H,5,11-12,14-15H2,1-3H3
InChIKeyAUSFSDGFCQZQNP-UHFFFAOYSA-N
XLogP2.50
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 2815540) is tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is AUSFSDGFCQZQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-19(2,3)27-18(24)21-11-5-12-22(15-14-21)28(25,26)17-8-6-16(7-9-17)23-13-4-10-20-23/h4,6-10,13H,5,11-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 2815540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).