phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

C15H22N2O3S — CID 110798192

IUPACphenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C15H22N2O3S/c1-2-13-21(19,20)17-10-6-9-16(11-12-17)15(18)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyPGCCTWPEUXLQOZ-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.57
Rot. Bonds4

About phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110798192) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Namephenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110798192
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namephenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C15H22N2O3S/c1-2-13-21(19,20)17-10-6-9-16(11-12-17)15(18)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyPGCCTWPEUXLQOZ-UHFFFAOYSA-N
XLogP1.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze phenyl-(4-propylsulfonyl-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

(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
N-[2-oxo-2-(4-propylsulfonyl-1,4-diazepan-1-yl)ethyl]benzamide
CID 110810200
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid
CID 171154802
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259
2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798756
[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone
CID 83093371
(4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804828
2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid
CID 43173110
1-phenyl-5-(4-propylsulfonylpiperazine-1-carbonyl)pyridin-2-one
CID 91954866

Frequently Asked Questions

What is the IUPAC name of phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110798192) is phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is CCCS(=O)(=O)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is PGCCTWPEUXLQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-13-21(19,20)17-10-6-9-16(11-12-17)15(18)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3.
What are the key properties of phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 310.42 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110798192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).