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

C12H16ClNO5S — CID 61455322

IUPAC2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
SMILESCC(C)Oc1ccc(NS(=O)(=O)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-7(2)19-11-5-4-9(6-10(11)13)14-20(17,18)8(3)12(15)16/h4-8,14H,1-3H3,(H,15,16)
InChIKeyHTKCIYGKLQDLBN-UHFFFAOYSA-N
MW321.78 g/mol
LogP2.34
Rot. Bonds6

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

2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid (PubChem CID 61455322) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
PubChem CID61455322
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
SMILESCC(C)Oc1ccc(NS(=O)(=O)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-7(2)19-11-5-4-9(6-10(11)13)14-20(17,18)8(3)12(15)16/h4-8,14H,1-3H3,(H,15,16)
InChIKeyHTKCIYGKLQDLBN-UHFFFAOYSA-N
XLogP2.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

N-(3-chloro-4-propan-2-yloxyphenyl)propane-2-sulfonamide
CID 63000379
3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
CID 43715511
2-[(4-carbamoyl-3-chlorophenyl)sulfamoyl]propanoic acid
CID 61454806
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 61454443
3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid
CID 62231321
3-chloro-N-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585676
N-(3-chloro-4-propan-2-yloxyphenyl)-2-methoxypropanamide
CID 47306002
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119181392
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
2-(3-chloro-4-propan-2-yloxyanilino)acetamide
CID 96674678
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid (CID 61455322) is 2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid is CC(C)Oc1ccc(NS(=O)(=O)C(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid?
The InChIKey is HTKCIYGKLQDLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-7(2)19-11-5-4-9(6-10(11)13)14-20(17,18)8(3)12(15)16/h4-8,14H,1-3H3,(H,15,16).
What are the key properties of 2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid?
2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid has a molecular weight of 321.78 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 61455322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).