2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid

C19H20ClNO4S — CID 119181392

IUPAC2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(C)Oc1ccc(NC(=O)c2ccccc2SC(C)C(=O)O)cc1Cl
InChIInChI=1S/C19H20ClNO4S/c1-11(2)25-16-9-8-13(10-15(16)20)21-18(22)14-6-4-5-7-17(14)26-12(3)19(23)24/h4-12H,1-3H3,(H,21,22)(H,23,24)
InChIKeyHFKQWKJXYFJAEY-UHFFFAOYSA-N
MW393.89 g/mol
LogP4.94
Rot. Bonds7

About 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119181392) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119181392
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(C)Oc1ccc(NC(=O)c2ccccc2SC(C)C(=O)O)cc1Cl
InChIInChI=1S/C19H20ClNO4S/c1-11(2)25-16-9-8-13(10-15(16)20)21-18(22)14-6-4-5-7-17(14)26-12(3)19(23)24/h4-12H,1-3H3,(H,21,22)(H,23,24)
InChIKeyHFKQWKJXYFJAEY-UHFFFAOYSA-N
XLogP4.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 55881305
N-(3-chloro-4-fluorophenyl)-2-propan-2-ylsulfanylbenzamide
CID 9173217
N-(3-chloro-4-methylphenyl)-2-propan-2-yloxybenzamide
CID 17045551
4-chloro-N-(3-chloro-4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 81230238
2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120690684
3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid
CID 62231321
N-(3-chloro-4-propan-2-yloxyphenyl)-2-methoxypropanamide
CID 47306002
2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119179402
2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)-2-phenylpropanamide
CID 120588419
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045900
N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23095269
N-(3-chloro-4-propan-2-yloxyphenyl)-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 39584681

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid (CID 119181392) is 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid is CC(C)Oc1ccc(NC(=O)c2ccccc2SC(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is HFKQWKJXYFJAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-11(2)25-16-9-8-13(10-15(16)20)21-18(22)14-6-4-5-7-17(14)26-12(3)19(23)24/h4-12H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 393.89 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119181392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).