2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid

C12H13NO4S — CID 79274773

IUPAC2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H13NO4S/c1-2-8-13(9-12(14)15)18(16,17)10-11-6-4-3-5-7-11/h1,3-7H,8-10H2,(H,14,15)
InChIKeyBXSYAYVBLRRRPI-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.54
Rot. Bonds6

About 2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid

2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79274773) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid
PubChem CID79274773
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H13NO4S/c1-2-8-13(9-12(14)15)18(16,17)10-11-6-4-3-5-7-11/h1,3-7H,8-10H2,(H,14,15)
InChIKeyBXSYAYVBLRRRPI-UHFFFAOYSA-N
XLogP0.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide
CID 102219438
2-[benzylsulfonyl(cyclopropylmethyl)amino]acetic acid
CID 43656223
2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79274979
2-[2-phenylethyl(prop-2-ynyl)amino]acetic acid
CID 79274920
2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293
2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79273818
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274625
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272902
2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274452
N-benzyl-N-(dimethylsulfamoyl)prop-2-yn-1-amine
CID 13295163
2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786

Frequently Asked Questions

What is the IUPAC name of 2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid (CID 79274773) is 2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is BXSYAYVBLRRRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-2-8-13(9-12(14)15)18(16,17)10-11-6-4-3-5-7-11/h1,3-7H,8-10H2,(H,14,15).
What are the key properties of 2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid?
2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 267.31 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79274773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).