N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide

C12H20N4O3S2 — CID 77012650

IUPACN'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C12H20N4O3S2/c1-12(2,11(13)14-17)15-5-7-16(8-6-15)21(18,19)10-4-3-9-20-10/h3-4,9,17H,5-8H2,1-2H3,(H2,13,14)
InChIKeyLUACTENLQGWHKF-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.58
Rot. Bonds4

About N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide

N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide (PubChem CID 77012650) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide
PubChem CID77012650
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC NameN'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C12H20N4O3S2/c1-12(2,11(13)14-17)15-5-7-16(8-6-15)21(18,19)10-4-3-9-20-10/h3-4,9,17H,5-8H2,1-2H3,(H2,13,14)
InChIKeyLUACTENLQGWHKF-UHFFFAOYSA-N
XLogP0.58
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide
CID 77012619
1-thiophen-2-ylsulfonylpiperidine
CID 765823
4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)aniline
CID 9161620
2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 110346389
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068
1-(2-fluorophenyl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 51169067
N-methyl-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 7944078
1-thiophen-2-ylsulfonylpiperazin-4-ium
CID 7016013
1-thiophen-2-ylsulfonylpiperazine
CID 3865892
(2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol
CID 70659611
1-tert-butyl-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)urea
CID 110823258
1-cyclopropyl-4-thiophen-2-ylsulfonylpiperazine
CID 47454442

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide (CID 77012650) is N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide is CC(C)(C(N)=NO)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide?
The InChIKey is LUACTENLQGWHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-12(2,11(13)14-17)15-5-7-16(8-6-15)21(18,19)10-4-3-9-20-10/h3-4,9,17H,5-8H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide?
N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide has a molecular weight of 332.45 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide is sourced from PubChem (CID 77012650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).