3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid

C12H16ClNO5S — CID 43715511

IUPAC3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
SMILESCC(C)Oc1ccc(NS(=O)(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-8(2)19-11-4-3-9(7-10(11)13)14-20(17,18)6-5-12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyYJJQFVQHJXGRNZ-UHFFFAOYSA-N
MW321.78 g/mol
LogP2.34
Rot. Bonds7

About 3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid

3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid (PubChem CID 43715511) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
PubChem CID43715511
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
SMILESCC(C)Oc1ccc(NS(=O)(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-8(2)19-11-4-3-9(7-10(11)13)14-20(17,18)6-5-12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyYJJQFVQHJXGRNZ-UHFFFAOYSA-N
XLogP2.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
CID 61455322
3-chloro-N-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585676
N-(3-chloro-4-propan-2-yloxyphenyl)propane-2-sulfonamide
CID 63000379
3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid
CID 62231321
2-[(3-chloro-4-ethoxyphenyl)sulfamoyl]acetic acid
CID 60934471
2-(3-chloro-4-propan-2-yloxyanilino)acetamide
CID 96674678
(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide
CID 79024527
N-(3-chloro-4-ethoxyphenyl)propane-1-sulfonamide
CID 61062480
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
4-[(3-fluoro-4-methoxyphenyl)sulfamoyl]butanoic acid
CID 43380723
3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid
CID 114001558
3-[[4-(difluoromethoxy)phenyl]sulfamoyl]propanoic acid
CID 43145893

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid (CID 43715511) is 3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid is CC(C)Oc1ccc(NS(=O)(=O)CCC(=O)O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid?
The InChIKey is YJJQFVQHJXGRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-8(2)19-11-4-3-9(7-10(11)13)14-20(17,18)6-5-12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid?
3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid has a molecular weight of 321.78 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 43715511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).