2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid

C15H23NO6S — CID 120660620

IUPAC2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCOc1cccc(OC)c1S(=O)(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C15H23NO6S/c1-10(2)8-11(15(17)18)9-16-23(19,20)14-12(21-3)6-5-7-13(14)22-4/h5-7,10-11,16H,8-9H2,1-4H3,(H,17,18)
InChIKeyPRCKHMPUKGXCPN-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.73
Rot. Bonds9

About 2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid

2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid (PubChem CID 120660620) has the molecular formula C15H23NO6S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
PubChem CID120660620
Molecular FormulaC15H23NO6S
Molecular Weight345.42 g/mol
Exact Mass345.12
IUPAC Name2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCOc1cccc(OC)c1S(=O)(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C15H23NO6S/c1-10(2)8-11(15(17)18)9-16-23(19,20)14-12(21-3)6-5-7-13(14)22-4/h5-7,10-11,16H,8-9H2,1-4H3,(H,17,18)
InChIKeyPRCKHMPUKGXCPN-UHFFFAOYSA-N
XLogP1.73
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660505
methyl (2S)-2-[[(2-methoxyphenyl)sulfonylamino]methyl]-4-methylpentanoate
CID 95981928
4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid
CID 120660695
2-[[(2,5-difluoro-4-methylphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660381
4-methyl-2-[[(3-methylquinolin-8-yl)sulfonylamino]methyl]pentanoic acid
CID 120660685
2-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 120688038
2-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 47104188
4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid
CID 120660458
4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 120660441
4-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 103414340
2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid
CID 120660662
2,6-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide
CID 120707297

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid (CID 120660620) is 2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid is COc1cccc(OC)c1S(=O)(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid?
The InChIKey is PRCKHMPUKGXCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6S/c1-10(2)8-11(15(17)18)9-16-23(19,20)14-12(21-3)6-5-7-13(14)22-4/h5-7,10-11,16H,8-9H2,1-4H3,(H,17,18).
What are the key properties of 2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid?
2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid has a molecular weight of 345.42 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120660620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).