2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid

C17H18ClNO4S — CID 23645761

IUPAC2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H18ClNO4S/c1-13(17(20)21)19(11-15-9-5-6-10-16(15)18)24(22,23)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,21)
InChIKeyOFEZROLKBZCCTK-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.15
Rot. Bonds7

About 2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid

2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid (PubChem CID 23645761) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
PubChem CID23645761
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H18ClNO4S/c1-13(17(20)21)19(11-15-9-5-6-10-16(15)18)24(22,23)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,21)
InChIKeyOFEZROLKBZCCTK-UHFFFAOYSA-N
XLogP3.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid (CID 23645761) is 2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
The InChIKey is OFEZROLKBZCCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-13(17(20)21)19(11-15-9-5-6-10-16(15)18)24(22,23)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,21).
What are the key properties of 2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid has a molecular weight of 367.85 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylsulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 23645761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).