3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine

C15H26N2O2S — CID 130387267

IUPAC3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine
SMILESCC(C)S(=O)(=O)N1CCCc2[nH]cc(C(C)(C)C)c2C1
InChIInChI=1S/C15H26N2O2S/c1-11(2)20(18,19)17-8-6-7-14-12(10-17)13(9-16-14)15(3,4)5/h9,11,16H,6-8,10H2,1-5H3
InChIKeyYFFAZWQFKGCRQL-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.80
Rot. Bonds2

About 3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine

3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine (PubChem CID 130387267) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine.

Molecular Properties

Compound Name3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine
PubChem CID130387267
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine
SMILESCC(C)S(=O)(=O)N1CCCc2[nH]cc(C(C)(C)C)c2C1
InChIInChI=1S/C15H26N2O2S/c1-11(2)20(18,19)17-8-6-7-14-12(10-17)13(9-16-14)15(3,4)5/h9,11,16H,6-8,10H2,1-5H3
InChIKeyYFFAZWQFKGCRQL-UHFFFAOYSA-N
XLogP2.80
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine?
The IUPAC name of 3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine (CID 130387267) is 3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine.
What is the SMILES notation for 3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine?
The canonical SMILES for 3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine is CC(C)S(=O)(=O)N1CCCc2[nH]cc(C(C)(C)C)c2C1.
What is the InChIKey of 3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine?
The InChIKey is YFFAZWQFKGCRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-11(2)20(18,19)17-8-6-7-14-12(10-17)13(9-16-14)15(3,4)5/h9,11,16H,6-8,10H2,1-5H3.
What are the key properties of 3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine?
3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine has a molecular weight of 298.45 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine is sourced from PubChem (CID 130387267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).