2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid

C12H16ClNO6S — CID 69317768

IUPAC2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)CNCCOCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H16ClNO6S/c1-19-9-2-3-11(10(13)6-9)21(17,18)8-14-4-5-20-7-12(15)16/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyNBZWYQMNJLUOMB-UHFFFAOYSA-N
MW337.78 g/mol
LogP0.77
Rot. Bonds9

About 2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid

2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid (PubChem CID 69317768) has the molecular formula C12H16ClNO6S and a molecular weight of 337.78 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid
PubChem CID69317768
Molecular FormulaC12H16ClNO6S
Molecular Weight337.78 g/mol
Exact Mass337.04
IUPAC Name2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)CNCCOCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H16ClNO6S/c1-19-9-2-3-11(10(13)6-9)21(17,18)8-14-4-5-20-7-12(15)16/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyNBZWYQMNJLUOMB-UHFFFAOYSA-N
XLogP0.77
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid
CID 66703328
2-[2-[(2,4-dimethoxyphenyl)sulfonylamino]ethoxy]acetic acid
CID 79469582
2-[4-[[[3-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
CID 69321187
2-[2-[(2,5-difluorophenyl)sulfonylmethylamino]ethoxy]acetic acid
CID 69319429
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate
CID 90959113
N-butyl-2-chloro-4-methoxybenzenesulfonamide
CID 110758761
2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone
CID 154780987
2-[2-[(4-methoxy-3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456556
2-[2-[3-(4-methoxyphenyl)propanoylamino]ethoxy]acetic acid
CID 79457335
3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 138044228
2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79457362

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid (CID 69317768) is 2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid is COc1ccc(S(=O)(=O)CNCCOCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid?
The InChIKey is NBZWYQMNJLUOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO6S/c1-19-9-2-3-11(10(13)6-9)21(17,18)8-14-4-5-20-7-12(15)16/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid?
2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid has a molecular weight of 337.78 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid is sourced from PubChem (CID 69317768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).