[2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone

C19H22N2O3S — CID 119414494

IUPAC[2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccccc1CS(=O)(=O)c1ccccc1)N1CCCNCC1
InChIInChI=1S/C19H22N2O3S/c22-19(21-13-6-11-20-12-14-21)18-10-5-4-7-16(18)15-25(23,24)17-8-2-1-3-9-17/h1-5,7-10,20H,6,11-15H2
InChIKeyFLNBBDSHDLRJGP-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.10
Rot. Bonds4

About [2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone

[2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 119414494) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone
PubChem CID119414494
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccccc1CS(=O)(=O)c1ccccc1)N1CCCNCC1
InChIInChI=1S/C19H22N2O3S/c22-19(21-13-6-11-20-12-14-21)18-10-5-4-7-16(18)15-25(23,24)17-8-2-1-3-9-17/h1-5,7-10,20H,6,11-15H2
InChIKeyFLNBBDSHDLRJGP-UHFFFAOYSA-N
XLogP2.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[2-(benzenesulfonylmethyl)phenyl]methanone
CID 124593236
[2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635281
(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119416326
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
[2-(hydroxymethyl)phenyl]-piperazin-1-ylmethanone
CID 82509255
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
CID 119403801
1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone
CID 119417300
4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
CID 119415914
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119416113
(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 82547204

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone (CID 119414494) is [2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone is O=C(c1ccccc1CS(=O)(=O)c1ccccc1)N1CCCNCC1.
What is the InChIKey of [2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is FLNBBDSHDLRJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-19(21-13-6-11-20-12-14-21)18-10-5-4-7-16(18)15-25(23,24)17-8-2-1-3-9-17/h1-5,7-10,20H,6,11-15H2.
What are the key properties of [2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone?
[2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 358.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119414494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).