N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide

C13H18N2O3S2 — CID 61120898

IUPACN-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide
SMILESCCCC(NC(=O)c1cccc(S(C)(=O)=O)c1)C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-3-5-11(12(14)19)15-13(16)9-6-4-7-10(8-9)20(2,17)18/h4,6-8,11H,3,5H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyIUWNGBMIUQWJCD-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.27
Rot. Bonds6

About N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide

N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide (PubChem CID 61120898) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide
PubChem CID61120898
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC NameN-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide
SMILESCCCC(NC(=O)c1cccc(S(C)(=O)=O)c1)C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-3-5-11(12(14)19)15-13(16)9-6-4-7-10(8-9)20(2,17)18/h4,6-8,11H,3,5H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyIUWNGBMIUQWJCD-UHFFFAOYSA-N
XLogP1.27
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide
CID 61121299
N-(1-cyanobutyl)-3-methylsulfonylbenzamide
CID 61121684
methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 113257877
4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 16775958
N-(1-amino-1-sulfanylidenepentan-2-yl)-2,6-dichlorobenzamide
CID 61120309
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide
CID 61120314
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-methylfuran-3-carboxamide
CID 114820691
N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide
CID 113276006
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide
CID 18162440

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide (CID 61120898) is N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide is CCCC(NC(=O)c1cccc(S(C)(=O)=O)c1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide?
The InChIKey is IUWNGBMIUQWJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-3-5-11(12(14)19)15-13(16)9-6-4-7-10(8-9)20(2,17)18/h4,6-8,11H,3,5H2,1-2H3,(H2,14,19)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide?
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide has a molecular weight of 314.43 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 61120898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).