N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide

C17H13ClF3IN2O5S — CID 18758693

IUPACN-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(I)c2)cc1Cl)C(F)(F)F
InChIInChI=1S/C17H13ClF3IN2O5S/c1-16(27,17(19,20)21)15(26)23-13-6-5-11(8-12(13)18)30(28,29)24-14(25)9-3-2-4-10(22)7-9/h2-8,27H,1H3,(H,23,26)(H,24,25)
InChIKeyPFZDKZNIAKIPLV-UHFFFAOYSA-N
MW576.72 g/mol
LogP3.32
Rot. Bonds5

About N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide

N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide (PubChem CID 18758693) has the molecular formula C17H13ClF3IN2O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide
PubChem CID18758693
Molecular FormulaC17H13ClF3IN2O5S
Molecular Weight576.72 g/mol
Exact Mass575.92
IUPAC NameN-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(I)c2)cc1Cl)C(F)(F)F
InChIInChI=1S/C17H13ClF3IN2O5S/c1-16(27,17(19,20)21)15(26)23-13-6-5-11(8-12(13)18)30(28,29)24-14(25)9-3-2-4-10(22)7-9/h2-8,27H,1H3,(H,23,26)(H,24,25)
InChIKeyPFZDKZNIAKIPLV-UHFFFAOYSA-N
XLogP3.32
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide?
The IUPAC name of N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide (CID 18758693) is N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide.
What is the SMILES notation for N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide?
The canonical SMILES for N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide is CC(O)(C(=O)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(I)c2)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide?
The InChIKey is PFZDKZNIAKIPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3IN2O5S/c1-16(27,17(19,20)21)15(26)23-13-6-5-11(8-12(13)18)30(28,29)24-14(25)9-3-2-4-10(22)7-9/h2-8,27H,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide?
N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide has a molecular weight of 576.72 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-3-iodobenzamide is sourced from PubChem (CID 18758693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).