2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid

C11H10ClN3O5S — CID 103988510

IUPAC2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid
SMILESN#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O)c(Cl)c1
InChIInChI=1S/C11H10ClN3O5S/c12-8-3-7(4-13)1-2-9(8)21(19,20)15-5-10(16)14-6-11(17)18/h1-3,15H,5-6H2,(H,14,16)(H,17,18)
InChIKeyLJQBKYYDURSXHI-UHFFFAOYSA-N
MW331.74 g/mol
LogP-0.31
Rot. Bonds6

About 2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid

2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid (PubChem CID 103988510) has the molecular formula C11H10ClN3O5S and a molecular weight of 331.74 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid
PubChem CID103988510
Molecular FormulaC11H10ClN3O5S
Molecular Weight331.74 g/mol
Exact Mass331.00
IUPAC Name2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid
SMILESN#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O)c(Cl)c1
InChIInChI=1S/C11H10ClN3O5S/c12-8-3-7(4-13)1-2-9(8)21(19,20)15-5-10(16)14-6-11(17)18/h1-3,15H,5-6H2,(H,14,16)(H,17,18)
InChIKeyLJQBKYYDURSXHI-UHFFFAOYSA-N
XLogP-0.31
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 107809314
2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid
CID 43387978
2-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 103989185
2-[[2-[(2-chloro-5-fluorophenyl)sulfonylamino]acetyl]amino]acetic acid
CID 115610703
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-ethylacetamide
CID 60845347
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-propylacetamide
CID 64899777
2-[[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]acetyl]amino]acetic acid
CID 43386864
3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide
CID 104600873
2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
CID 114942473
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 64899773
2-chloro-4-cyano-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 103989092

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid (CID 103988510) is 2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid is N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid?
The InChIKey is LJQBKYYDURSXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O5S/c12-8-3-7(4-13)1-2-9(8)21(19,20)15-5-10(16)14-6-11(17)18/h1-3,15H,5-6H2,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid?
2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid has a molecular weight of 331.74 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 103988510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).