3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid

C12H17ClN2O4S — CID 81377508

IUPAC3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)N(C)CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C12H17ClN2O4S/c1-9(10-5-3-4-6-11(10)13)14-20(18,19)15(2)8-7-12(16)17/h3-6,9,14H,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyOHCOMUFLKLYLHG-VIFPVBQESA-N
MW320.80 g/mol
LogP1.64
Rot. Bonds7

About 3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid

3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid (PubChem CID 81377508) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid
PubChem CID81377508
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)N(C)CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C12H17ClN2O4S/c1-9(10-5-3-4-6-11(10)13)14-20(18,19)15(2)8-7-12(16)17/h3-6,9,14H,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyOHCOMUFLKLYLHG-VIFPVBQESA-N
XLogP1.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]propanamide
CID 95503016
3-[[(1S)-1-(furan-2-yl)ethyl]sulfamoyl-methylamino]propanoic acid
CID 81408035
3-[methyl-[[(1R)-1-pyridin-4-ylethyl]sulfamoyl]amino]propanoic acid
CID 81404403
2-[[(1R)-1-(2-chlorophenyl)ethyl]sulfamoyl]propanoic acid
CID 81377048
N-[(1S)-1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 31391944
N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 42999040
3-[(2-bromo-3-chlorophenyl)sulfamoyl-methylamino]propanoic acid
CID 103477657
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 81378158
5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid
CID 69317552
2-[1-(2-chlorophenyl)ethylamino]-N,N,4-trimethylpentanamide
CID 43675021
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N,N-dimethylpropanamide
CID 81378293

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid (CID 81377508) is 3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid is C[C@H](NS(=O)(=O)N(C)CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid?
The InChIKey is OHCOMUFLKLYLHG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-9(10-5-3-4-6-11(10)13)14-20(18,19)15(2)8-7-12(16)17/h3-6,9,14H,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid?
3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid has a molecular weight of 320.80 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfamoyl-methylamino]propanoic acid is sourced from PubChem (CID 81377508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).