1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone

C14H21N2O3S+ — CID 2561934

IUPAC1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC[NH+](C)CC2)c1
InChIInChI=1S/C14H20N2O3S/c1-12(17)13-5-3-6-14(11-13)20(18,19)16-8-4-7-15(2)9-10-16/h3,5-6,11H,4,7-10H2,1-2H3/p+1
InChIKeyWCBBPNRXQOWZSP-UHFFFAOYSA-O
MW297.40 g/mol
LogP-0.20
Rot. Bonds3

About 1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone

1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone (PubChem CID 2561934) has the molecular formula C14H21N2O3S+ and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
PubChem CID2561934
Molecular FormulaC14H21N2O3S+
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC[NH+](C)CC2)c1
InChIInChI=1S/C14H20N2O3S/c1-12(17)13-5-3-6-14(11-13)20(18,19)16-8-4-7-15(2)9-10-16/h3,5-6,11H,4,7-10H2,1-2H3/p+1
InChIKeyWCBBPNRXQOWZSP-UHFFFAOYSA-O
XLogP-0.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797800
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
3-pyrrolidin-1-ylsulfonylbenzoyl chloride
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1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium
CID 2429370
1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone
CID 91816888
1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 110818095
N'-(4-acetylphenyl)sulfonyl-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 26969406
1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608667
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone (CID 2561934) is 1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCC[NH+](C)CC2)c1.
What is the InChIKey of 1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone?
The InChIKey is WCBBPNRXQOWZSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O3S/c1-12(17)13-5-3-6-14(11-13)20(18,19)16-8-4-7-15(2)9-10-16/h3,5-6,11H,4,7-10H2,1-2H3/p+1.
What are the key properties of 1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone?
1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone has a molecular weight of 297.40 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone is sourced from PubChem (CID 2561934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).