3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one

C15H22N2O4S — CID 74234610

IUPAC3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC(O)C1
InChIInChI=1S/C15H22N2O4S/c1-16-8-9-17(12-13(18)11-16)15(19)7-10-22(20,21)14-5-3-2-4-6-14/h2-6,13,18H,7-12H2,1H3
InChIKeyPRRFIPHCKUEPPB-UHFFFAOYSA-N
MW326.42 g/mol
LogP-0.01
Rot. Bonds4

About 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one

3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 74234610) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID74234610
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC(O)C1
InChIInChI=1S/C15H22N2O4S/c1-16-8-9-17(12-13(18)11-16)15(19)7-10-22(20,21)14-5-3-2-4-6-14/h2-6,13,18H,7-12H2,1H3
InChIKeyPRRFIPHCKUEPPB-UHFFFAOYSA-N
XLogP-0.01
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(Benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one
CID 2726018
1-(2,6-Dimethylmorpholin-4-yl)-3-(phenylsulfonyl)propan-1-one
CID 3163454
4-(Benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 118738546
2-[2-(benzenesulfonyl)ethyl-(2-methoxyethyl)amino]-N,N-dimethylacetamide
CID 51086734
1-Acetyl-4-[2-(phenylthio)ethyl]-1,4-diazepan-6-ol
CID 70750087
3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 164639278
2-(2-Fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308316
2-(4-Fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308856
3-(4-Fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 75419898
(3S)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 97311202
(3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 97311203
3-(benzenesulfonyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)propanamide
CID 107482474

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one (CID 74234610) is 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one is CN1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC(O)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is PRRFIPHCKUEPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-16-8-9-17(12-13(18)11-16)15(19)7-10-22(20,21)14-5-3-2-4-6-14/h2-6,13,18H,7-12H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one?
3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 326.42 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 74234610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).