N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide

C12H18N2O3S2 — CID 76988584

IUPACN'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide
SMILESCCC(CC(N)=NO)Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O3S2/c1-3-9(8-12(13)14-15)18-10-4-6-11(7-5-10)19(2,16)17/h4-7,9,15H,3,8H2,1-2H3,(H2,13,14)
InChIKeyMUDCTAROEZMUFX-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.10
Rot. Bonds6

About N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide

N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide (PubChem CID 76988584) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide
PubChem CID76988584
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC NameN'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide
SMILESCCC(CC(N)=NO)Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O3S2/c1-3-9(8-12(13)14-15)18-10-4-6-11(7-5-10)19(2,16)17/h4-7,9,15H,3,8H2,1-2H3,(H2,13,14)
InChIKeyMUDCTAROEZMUFX-UHFFFAOYSA-N
XLogP2.10
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.10
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

3-(4-methylsulfonylphenyl)sulfanylpentan-1-amine
CID 63238314
2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
CID 63238339
3-(4-methylsulfonylphenyl)sulfanylbutanehydrazide
CID 63591345
3-(4-methylsulfonylphenyl)sulfanylbutan-2-one
CID 62403648
N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide
CID 77032046
N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide
CID 77070891
2-(4-methylsulfonylphenyl)sulfanyl-2-thiophen-2-ylethanamine
CID 63238348
N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine
CID 64628354
N-[1-(4-methylsulfonylphenyl)propan-2-ylidene]hydroxylamine
CID 175084201
3-[(3,4-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide
CID 76947675
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843
tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate
CID 157047827

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide?
The IUPAC name of N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide (CID 76988584) is N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide.
What is the SMILES notation for N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide?
The canonical SMILES for N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide is CCC(CC(N)=NO)Sc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide?
The InChIKey is MUDCTAROEZMUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-3-9(8-12(13)14-15)18-10-4-6-11(7-5-10)19(2,16)17/h4-7,9,15H,3,8H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide?
N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide has a molecular weight of 302.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide is sourced from PubChem (CID 76988584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).