4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid

C13H19NO6S — CID 43238128

IUPAC4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO6S/c1-14(8-4-5-13(15)16)21(17,18)12-7-6-10(19-2)9-11(12)20-3/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyKSIXDGFFQAUKHJ-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.19
Rot. Bonds8

About 4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid

4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid (PubChem CID 43238128) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid
PubChem CID43238128
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO6S/c1-14(8-4-5-13(15)16)21(17,18)12-7-6-10(19-2)9-11(12)20-3/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyKSIXDGFFQAUKHJ-UHFFFAOYSA-N
XLogP1.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,4-dimethoxyphenyl)sulfonyl-propylamino]acetic acid
CID 61008795
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256
N,N-dibutyl-2,4-dimethoxybenzenesulfonamide
CID 19682241
2-[5-methoxy-2-[methyl(propyl)sulfamoyl]phenyl]acetic acid
CID 43659129
2,4-dimethoxy-N,N-dipropylbenzenesulfonamide
CID 19682152
2,4-dimethoxy-N-methyl-N-(2-methyl-2-phenylpropyl)benzenesulfonamide
CID 110669733
2,4-dimethoxy-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733479
2,5-dimethoxy-N-methyl-N-(3-phenoxypropyl)benzenesulfonamide
CID 55681499
2,4-dimethoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106606986
4-(2,4-dimethoxy-N-propylanilino)butanoic acid
CID 100521291
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid (CID 43238128) is 4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid is COc1ccc(S(=O)(=O)N(C)CCCC(=O)O)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid?
The InChIKey is KSIXDGFFQAUKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-14(8-4-5-13(15)16)21(17,18)12-7-6-10(19-2)9-11(12)20-3/h6-7,9H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid?
4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid has a molecular weight of 317.36 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 43238128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).