N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C14H15Cl2F3N2O5S — CID 18546996

IUPACN-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)N2CCC(O)C2)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C14H15Cl2F3N2O5S/c1-13(24,14(17,18)19)12(23)20-8-2-3-9(11(16)10(8)15)27(25,26)21-5-4-7(22)6-21/h2-3,7,22,24H,4-6H2,1H3,(H,20,23)
InChIKeyDNCRRYGJLSHYCN-UHFFFAOYSA-N
MW451.25 g/mol
LogP2.00
Rot. Bonds4

About N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 18546996) has the molecular formula C14H15Cl2F3N2O5S and a molecular weight of 451.25 g/mol. Its IUPAC name is N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID18546996
Molecular FormulaC14H15Cl2F3N2O5S
Molecular Weight451.25 g/mol
Exact Mass450.00
IUPAC NameN-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)N2CCC(O)C2)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C14H15Cl2F3N2O5S/c1-13(24,14(17,18)19)12(23)20-8-2-3-9(11(16)10(8)15)27(25,26)21-5-4-7(22)6-21/h2-3,7,22,24H,4-6H2,1H3,(H,20,23)
InChIKeyDNCRRYGJLSHYCN-UHFFFAOYSA-N
XLogP2.00
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.25
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 18546996) is N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1ccc(S(=O)(=O)N2CCC(O)C2)c(Cl)c1Cl)C(F)(F)F.
What is the InChIKey of N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is DNCRRYGJLSHYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2F3N2O5S/c1-13(24,14(17,18)19)12(23)20-8-2-3-9(11(16)10(8)15)27(25,26)21-5-4-7(22)6-21/h2-3,7,22,24H,4-6H2,1H3,(H,20,23).
What are the key properties of N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 451.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 18546996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).