(2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide

C13H22N4O3S — CID 110348899

IUPAC(2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)N(C)C)C(=O)NCc1cccnc1
InChIInChI=1S/C13H22N4O3S/c1-10(2)12(16-21(19,20)17(3)4)13(18)15-9-11-6-5-7-14-8-11/h5-8,10,12,16H,9H2,1-4H3,(H,15,18)/t12-/m0/s1
InChIKeyXJZIDVPTAOCFOB-LBPRGKRZSA-N
MW314.41 g/mol
LogP0.12
Rot. Bonds7

About (2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide

(2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 110348899) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID110348899
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)N(C)C)C(=O)NCc1cccnc1
InChIInChI=1S/C13H22N4O3S/c1-10(2)12(16-21(19,20)17(3)4)13(18)15-9-11-6-5-7-14-8-11/h5-8,10,12,16H,9H2,1-4H3,(H,15,18)/t12-/m0/s1
InChIKeyXJZIDVPTAOCFOB-LBPRGKRZSA-N
XLogP0.12
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-(2-phenylethylsulfonylamino)-N-(pyridin-3-ylmethyl)butanamide
CID 110348925
(2S)-3-methyl-2-[(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)butanamide
CID 110348930
(2S)-2-[(2-chlorophenyl)sulfonylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348931
3-methyl-N-(pyridin-3-ylmethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965295
(2S)-2-(ethylsulfonylamino)-N-(pyridin-3-ylmethyl)propanamide
CID 110347921
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
2-(2-aminoethyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 112515558
2-methyl-N-(pyridin-3-ylmethyl)-3-sulfanylpropanamide
CID 88670625
(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348871
1-benzyl-1-propan-2-yl-3-(pyridin-3-ylmethyl)urea
CID 110706279
3-methyl-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)butanamide
CID 110316795
(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348870

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide (CID 110348899) is (2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide is CC(C)[C@H](NS(=O)(=O)N(C)C)C(=O)NCc1cccnc1.
What is the InChIKey of (2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is XJZIDVPTAOCFOB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-10(2)12(16-21(19,20)17(3)4)13(18)15-9-11-6-5-7-14-8-11/h5-8,10,12,16H,9H2,1-4H3,(H,15,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
(2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 314.41 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 110348899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).