3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

C12H20ClN3O3S2 — CID 103100639

IUPAC3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCc1cc(S(=O)(=O)N(CCC(N)=NO)CC(C)C)sc1Cl
InChIInChI=1S/C12H20ClN3O3S2/c1-8(2)7-16(5-4-10(14)15-17)21(18,19)11-6-9(3)12(13)20-11/h6,8,17H,4-5,7H2,1-3H3,(H2,14,15)
InChIKeyZSUBJBXSQCNRKT-UHFFFAOYSA-N
MW353.90 g/mol
LogP2.49
Rot. Bonds7

About 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (PubChem CID 103100639) has the molecular formula C12H20ClN3O3S2 and a molecular weight of 353.90 g/mol. Its IUPAC name is 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
PubChem CID103100639
Molecular FormulaC12H20ClN3O3S2
Molecular Weight353.90 g/mol
Exact Mass353.06
IUPAC Name3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCc1cc(S(=O)(=O)N(CCC(N)=NO)CC(C)C)sc1Cl
InChIInChI=1S/C12H20ClN3O3S2/c1-8(2)7-16(5-4-10(14)15-17)21(18,19)11-6-9(3)12(13)20-11/h6,8,17H,4-5,7H2,1-3H3,(H2,14,15)
InChIKeyZSUBJBXSQCNRKT-UHFFFAOYSA-N
XLogP2.49
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[2-methylpropyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanimidamide
CID 103415668
N'-hydroxy-3-[2-methylpropyl(methylsulfonyl)amino]propanimidamide
CID 76917335
3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 76917370
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-N'-hydroxyethanimidamide
CID 103100630
5-chloro-N-(2-chloroethyl)-4-methyl-N-propylthiophene-2-sulfonamide
CID 103100693
3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide
CID 80577988
3-[ethyl-(5-methylthiophen-2-yl)sulfonylamino]-N'-hydroxypropanimidamide
CID 54992517
4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid
CID 103099638
3-[ethylsulfamoyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 104978381
3-[cyclopropylsulfamoyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 104978377
3-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 106468313
5-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-methylthiophene-2-sulfonamide
CID 103100248

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (CID 103100639) is 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is Cc1cc(S(=O)(=O)N(CCC(N)=NO)CC(C)C)sc1Cl.
What is the InChIKey of 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is ZSUBJBXSQCNRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S2/c1-8(2)7-16(5-4-10(14)15-17)21(18,19)11-6-9(3)12(13)20-11/h6,8,17H,4-5,7H2,1-3H3,(H2,14,15).
What are the key properties of 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 353.90 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 103100639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).