[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone

C18H20N2O3S — CID 119403801

IUPAC[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCNCC1
InChIInChI=1S/C18H20N2O3S/c21-18(20-11-9-19-10-12-20)16-6-4-5-15(13-16)14-24(22,23)17-7-2-1-3-8-17/h1-8,13,19H,9-12,14H2
InChIKeyHKRGPRRXEWNVMH-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.71
Rot. Bonds4

About [3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone

[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone (PubChem CID 119403801) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
PubChem CID119403801
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCNCC1
InChIInChI=1S/C18H20N2O3S/c21-18(20-11-9-19-10-12-20)16-6-4-5-15(13-16)14-24(22,23)17-7-2-1-3-8-17/h1-8,13,19H,9-12,14H2
InChIKeyHKRGPRRXEWNVMH-UHFFFAOYSA-N
XLogP1.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119416326
[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620529
[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119639320
[3-(benzenesulfonylmethyl)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46492077
4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828071
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55770937
[1-[3-(benzenesulfonylmethyl)benzoyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 166197260
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 51958382
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 124690886
[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride
CID 119469703
3-benzylsulfonyl-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119446967

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone (CID 119403801) is [3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone is O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCNCC1.
What is the InChIKey of [3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone?
The InChIKey is HKRGPRRXEWNVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-18(20-11-9-19-10-12-20)16-6-4-5-15(13-16)14-24(22,23)17-7-2-1-3-8-17/h1-8,13,19H,9-12,14H2.
What are the key properties of [3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone?
[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone has a molecular weight of 344.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 119403801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).