N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C16H13ClF3NO4S — CID 10621403

IUPACN-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H13ClF3NO4S/c1-15(23,16(18,19)20)14(22)21-10-7-8-13(12(17)9-10)26(24,25)11-5-3-2-4-6-11/h2-9,23H,1H3,(H,21,22)
InChIKeyXISWEDXFXMPKBL-UHFFFAOYSA-N
MW407.80 g/mol
LogP3.42
Rot. Bonds4

About N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 10621403) has the molecular formula C16H13ClF3NO4S and a molecular weight of 407.80 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID10621403
Molecular FormulaC16H13ClF3NO4S
Molecular Weight407.80 g/mol
Exact Mass407.02
IUPAC NameN-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H13ClF3NO4S/c1-15(23,16(18,19)20)14(22)21-10-7-8-13(12(17)9-10)26(24,25)11-5-3-2-4-6-11/h2-9,23H,1H3,(H,21,22)
InChIKeyXISWEDXFXMPKBL-UHFFFAOYSA-N
XLogP3.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 10621403) is N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is XISWEDXFXMPKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO4S/c1-15(23,16(18,19)20)14(22)21-10-7-8-13(12(17)9-10)26(24,25)11-5-3-2-4-6-11/h2-9,23H,1H3,(H,21,22).
What are the key properties of N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 407.80 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 10621403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).