1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane

C13H18BrN3O2S — CID 163343947

IUPAC1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(c2ncccc2Br)CC1
InChIInChI=1S/C13H18BrN3O2S/c14-12-3-1-6-15-13(12)16-7-2-8-17(10-9-16)20(18,19)11-4-5-11/h1,3,6,11H,2,4-5,7-10H2
InChIKeyGIGKCTSWZAHDPF-UHFFFAOYSA-N
MW360.28 g/mol
LogP1.85
Rot. Bonds3

About 1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane

1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane (PubChem CID 163343947) has the molecular formula C13H18BrN3O2S and a molecular weight of 360.28 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane
PubChem CID163343947
Molecular FormulaC13H18BrN3O2S
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC Name1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(c2ncccc2Br)CC1
InChIInChI=1S/C13H18BrN3O2S/c14-12-3-1-6-15-13(12)16-7-2-8-17(10-9-16)20(18,19)11-4-5-11/h1,3,6,11H,2,4-5,7-10H2
InChIKeyGIGKCTSWZAHDPF-UHFFFAOYSA-N
XLogP1.85
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane (CID 163343947) is 1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane is O=S(=O)(C1CC1)N1CCCN(c2ncccc2Br)CC1.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane?
The InChIKey is GIGKCTSWZAHDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2S/c14-12-3-1-6-15-13(12)16-7-2-8-17(10-9-16)20(18,19)11-4-5-11/h1,3,6,11H,2,4-5,7-10H2.
What are the key properties of 1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane?
1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane has a molecular weight of 360.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane is sourced from PubChem (CID 163343947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).