2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid

C11H12N2O5S — CID 43080450

IUPAC2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
SMILESN#Cc1ccccc1CS(=O)(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H12N2O5S/c12-5-8-3-1-2-4-9(8)7-19(17,18)13-10(6-14)11(15)16/h1-4,10,13-14H,6-7H2,(H,15,16)
InChIKeyLCVCCKIOVFSSPQ-UHFFFAOYSA-N
MW284.29 g/mol
LogP-0.58
Rot. Bonds6

About 2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid

2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid (PubChem CID 43080450) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
PubChem CID43080450
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
SMILESN#Cc1ccccc1CS(=O)(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H12N2O5S/c12-5-8-3-1-2-4-9(8)7-19(17,18)13-10(6-14)11(15)16/h1-4,10,13-14H,6-7H2,(H,15,16)
InChIKeyLCVCCKIOVFSSPQ-UHFFFAOYSA-N
XLogP-0.58
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61244813
(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid
CID 79814363
3-[(2-cyanophenyl)methylsulfonylamino]propanamide
CID 43553730
1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115360457
1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445360
4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000966
4-[(2-cyanophenyl)methylsulfonylamino]-2-hydroxybenzoic acid
CID 45330184
5-bromo-N-[(2-cyanophenyl)methylsulfonyl]pyridine-3-carboxamide
CID 75403549
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid
CID 60830012

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid (CID 43080450) is 2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid is N#Cc1ccccc1CS(=O)(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid?
The InChIKey is LCVCCKIOVFSSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c12-5-8-3-1-2-4-9(8)7-19(17,18)13-10(6-14)11(15)16/h1-4,10,13-14H,6-7H2,(H,15,16).
What are the key properties of 2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid?
2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid has a molecular weight of 284.29 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 43080450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).