2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid

C12H16ClNO5S — CID 61007535

IUPAC2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C12H16ClNO5S/c1-3-6-14(8-12(15)16)20(17,18)11-5-4-9(13)7-10(11)19-2/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyFTTNUAXJCLXRCY-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.83
Rot. Bonds7

About 2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid

2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid (PubChem CID 61007535) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid
PubChem CID61007535
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C12H16ClNO5S/c1-3-6-14(8-12(15)16)20(17,18)11-5-4-9(13)7-10(11)19-2/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyFTTNUAXJCLXRCY-UHFFFAOYSA-N
XLogP1.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dimethoxyphenyl)sulfonyl-propylamino]acetic acid
CID 61008795
4-chloro-N-ethyl-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 54879156
4-chloro-N,N-bis(2-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 61233833
methyl 2-[(4-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetate
CID 43422565
2,4-dimethoxy-N,N-dipropylbenzenesulfonamide
CID 19682152
2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-propylamino]acetic acid
CID 120968899
2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120602751
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]-propylamino]acetic acid
CID 61007679
2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid
CID 61008941
N,N-dibutyl-2,4-dimethoxybenzenesulfonamide
CID 19682241
2-[(2-amino-2-oxoethyl)-(4-chloro-2-methylphenyl)sulfonylamino]acetic acid
CID 107435779
methyl 2-[(2-methoxy-5-methylphenyl)sulfonyl-propylamino]acetate
CID 61072284

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid?
The IUPAC name of 2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid (CID 61007535) is 2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid is CCCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1OC.
What is the InChIKey of 2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid?
The InChIKey is FTTNUAXJCLXRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-3-6-14(8-12(15)16)20(17,18)11-5-4-9(13)7-10(11)19-2/h4-5,7H,3,6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid?
2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid has a molecular weight of 321.78 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid is sourced from PubChem (CID 61007535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).