3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid

C14H16ClNO5S — CID 167920847

IUPAC3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCc1c(S(=O)(=O)N(C)CC(C)C(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C14H16ClNO5S/c1-8(13(17)18)7-16(3)22(19,20)14-9(2)11-6-10(15)4-5-12(11)21-14/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyZJFNKSQPKLVGOB-UHFFFAOYSA-N
MW345.80 g/mol
LogP2.74
Rot. Bonds5

About 3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid

3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 167920847) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID167920847
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCc1c(S(=O)(=O)N(C)CC(C)C(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C14H16ClNO5S/c1-8(13(17)18)7-16(3)22(19,20)14-9(2)11-6-10(15)4-5-12(11)21-14/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyZJFNKSQPKLVGOB-UHFFFAOYSA-N
XLogP2.74
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl-(2-methylpyrazol-3-yl)sulfonylamino]propanoic acid
CID 104709586
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide
CID 16561047
(2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964498
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 106139180
3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55008419
5-chloro-N-[4-(dimethylsulfamoyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 7581232
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106107067
2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79271406
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367767
N-(2-benzamidoethyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 134046532

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid (CID 167920847) is 3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid is Cc1c(S(=O)(=O)N(C)CC(C)C(=O)O)oc2ccc(Cl)cc12.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZJFNKSQPKLVGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-8(13(17)18)7-16(3)22(19,20)14-9(2)11-6-10(15)4-5-12(11)21-14/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 345.80 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 167920847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).