1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane

C17H21N3O2S — CID 136514751

IUPAC1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane
SMILESCc1ccnc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C17H21N3O2S/c1-15-8-9-18-17(14-15)19-10-5-11-20(13-12-19)23(21,22)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyYRKBJDWUXZVZPS-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.29
Rot. Bonds3

About 1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane

1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane (PubChem CID 136514751) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane
PubChem CID136514751
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane
SMILESCc1ccnc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C17H21N3O2S/c1-15-8-9-18-17(14-15)19-10-5-11-20(13-12-19)23(21,22)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyYRKBJDWUXZVZPS-UHFFFAOYSA-N
XLogP2.29
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane (CID 136514751) is 1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane is Cc1ccnc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane?
The InChIKey is YRKBJDWUXZVZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-15-8-9-18-17(14-15)19-10-5-11-20(13-12-19)23(21,22)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane?
1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane has a molecular weight of 331.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 136514751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).