(4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone

C12H17N3O3S2 — CID 122659147

IUPAC(4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cccc(NS)c2)CC1
InChIInChI=1S/C12H17N3O3S2/c1-20(17,18)15-7-5-14(6-8-15)12(16)10-3-2-4-11(9-10)13-19/h2-4,9,13,19H,5-8H2,1H3
InChIKeyKSNMURSKPSFSAF-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.66
Rot. Bonds3

About (4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone

(4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone (PubChem CID 122659147) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone
PubChem CID122659147
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cccc(NS)c2)CC1
InChIInChI=1S/C12H17N3O3S2/c1-20(17,18)15-7-5-14(6-8-15)12(16)10-3-2-4-11(9-10)13-19/h2-4,9,13,19H,5-8H2,1H3
InChIKeyKSNMURSKPSFSAF-UHFFFAOYSA-N
XLogP0.66
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110
N-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 46532752
(4-methylsulfonylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 39346910
(2-anilinopyrimidin-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 74240836
N-[3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55646310
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545
N-[3-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 17391677
[3-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 70790157
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
[3-(3-methoxypyrazin-2-yl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 118782256
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone (CID 122659147) is (4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone is CS(=O)(=O)N1CCN(C(=O)c2cccc(NS)c2)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone?
The InChIKey is KSNMURSKPSFSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-20(17,18)15-7-5-14(6-8-15)12(16)10-3-2-4-11(9-10)13-19/h2-4,9,13,19H,5-8H2,1H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone?
(4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone has a molecular weight of 315.42 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone is sourced from PubChem (CID 122659147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).