[(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium

C11H17N4O4S+ — CID 58681172

IUPAC[(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NS(=O)(=O)c1cccc(NC(=O)[C@H](C)[NH3+])c1
InChIInChI=1S/C11H16N4O4S/c1-7(12)10(16)14-8-4-3-5-9(6-8)20(18,19)15-11(17)13-2/h3-7H,12H2,1-2H3,(H,14,16)(H2,13,15,17)/p+1/t7-/m0/s1
InChIKeyVCEXKGDKDTUKLO-ZETCQYMHSA-O
MW301.35 g/mol
LogP-1.13
Rot. Bonds4

About [(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium

[(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium (PubChem CID 58681172) has the molecular formula C11H17N4O4S+ and a molecular weight of 301.35 g/mol. Its IUPAC name is [(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium
PubChem CID58681172
Molecular FormulaC11H17N4O4S+
Molecular Weight301.35 g/mol
Exact Mass301.10
IUPAC Name[(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NS(=O)(=O)c1cccc(NC(=O)[C@H](C)[NH3+])c1
InChIInChI=1S/C11H16N4O4S/c1-7(12)10(16)14-8-4-3-5-9(6-8)20(18,19)15-11(17)13-2/h3-7H,12H2,1-2H3,(H,14,16)(H2,13,15,17)/p+1/t7-/m0/s1
InChIKeyVCEXKGDKDTUKLO-ZETCQYMHSA-O
XLogP-1.13
TPSA132.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[3-(methylsulfamoyl)phenyl]propanamide
CID 107903680
(2R)-2-amino-N-[3-(methylsulfamoyl)phenyl]propanamide
CID 51885688
2-amino-3-methyl-N-[3-(methylsulfamoyl)phenyl]butanamide;hydrochloride
CID 119293956
1-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 23548404
3-(benzenesulfonylcarbamoylamino)-N-methylbenzamide
CID 22564876
N-[3-(cyclopropylsulfamoyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79203861
(2S)-2-amino-N-[3-(butan-2-ylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119341505
N-[3-(naphthalen-2-ylcarbamoylsulfamoyl)phenyl]acetamide
CID 139878374
1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea
CID 154259297
(2S)-N-[3-(acetylsulfamoyl)phenyl]-2-amino-3-phenylpropanamide
CID 57200354
(2R)-2-amino-N-[3-(cyclopropylsulfamoyl)phenyl]propanamide
CID 54995716
3-methyl-N-[3-(phenylcarbamoylsulfamoyl)phenyl]benzamide
CID 139878378

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium (CID 58681172) is [(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium is CNC(=O)NS(=O)(=O)c1cccc(NC(=O)[C@H](C)[NH3+])c1.
What is the InChIKey of [(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium?
The InChIKey is VCEXKGDKDTUKLO-ZETCQYMHSA-O. The full InChI is InChI=1S/C11H16N4O4S/c1-7(12)10(16)14-8-4-3-5-9(6-8)20(18,19)15-11(17)13-2/h3-7H,12H2,1-2H3,(H,14,16)(H2,13,15,17)/p+1/t7-/m0/s1.
What are the key properties of [(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium?
[(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium has a molecular weight of 301.35 g/mol, XLogP of -1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(methylcarbamoylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 58681172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).