2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid

C14H12N2O4S2 — CID 154734007

IUPAC2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid
SMILESN#Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)s1
InChIInChI=1S/C14H12N2O4S2/c15-8-12-6-7-14(21-12)22(19,20)16(10-13(17)18)9-11-4-2-1-3-5-11/h1-7H,9-10H2,(H,17,18)
InChIKeyVPEVXVXGWXDFCK-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.90
Rot. Bonds6

About 2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid

2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid (PubChem CID 154734007) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid
PubChem CID154734007
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC Name2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid
SMILESN#Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)s1
InChIInChI=1S/C14H12N2O4S2/c15-8-12-6-7-14(21-12)22(19,20)16(10-13(17)18)9-11-4-2-1-3-5-11/h1-7H,9-10H2,(H,17,18)
InChIKeyVPEVXVXGWXDFCK-UHFFFAOYSA-N
XLogP1.90
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-cyanothiophen-2-yl)sulfonyl-cyclopentylamino]acetic acid
CID 106265415
2-[5-[benzyl(ethyl)sulfamoyl]thiophen-2-yl]acetic acid
CID 45297292
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
2-[benzyl-[benzyl(methyl)sulfamoyl]amino]acetic acid
CID 54326605
2-[benzenesulfonyl(benzyl)amino]acetyl chloride
CID 50894500
2-[benzyl(methylsulfamoyl)amino]acetic acid
CID 136572280
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
2-[carboxymethyl-(2-cyanophenyl)sulfonylamino]acetic acid
CID 63646594
N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 51258343
5-cyano-N-methyl-N-(thiophen-2-ylmethyl)thiophene-2-sulfonamide
CID 106267326
2-[benzyl-[(5-methoxy-3-pyridinyl)sulfonyl]amino]acetic acid
CID 146131927

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid (CID 154734007) is 2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid is N#Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)s1.
What is the InChIKey of 2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid?
The InChIKey is VPEVXVXGWXDFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c15-8-12-6-7-14(21-12)22(19,20)16(10-13(17)18)9-11-4-2-1-3-5-11/h1-7H,9-10H2,(H,17,18).
What are the key properties of 2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid?
2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid has a molecular weight of 336.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(5-cyanothiophen-2-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 154734007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).