4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

C17H15ClF3NO4S — CID 130397394

IUPAC4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(C)(CO)S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C17H15ClF3NO4S/c1-17(2,8-23)27(25,26)14-5-9(3-4-11(14)18)16(24)22-10-6-12(19)15(21)13(20)7-10/h3-7,23H,8H2,1-2H3,(H,22,24)
InChIKeyDVFLVKVUQRUDKG-UHFFFAOYSA-N
MW421.82 g/mol
LogP3.55
Rot. Bonds5

About 4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130397394) has the molecular formula C17H15ClF3NO4S and a molecular weight of 421.82 g/mol. Its IUPAC name is 4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130397394
Molecular FormulaC17H15ClF3NO4S
Molecular Weight421.82 g/mol
Exact Mass421.04
IUPAC Name4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(C)(CO)S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C17H15ClF3NO4S/c1-17(2,8-23)27(25,26)14-5-9(3-4-11(14)18)16(24)22-10-6-12(19)15(21)13(20)7-10/h3-7,23H,8H2,1-2H3,(H,22,24)
InChIKeyDVFLVKVUQRUDKG-UHFFFAOYSA-N
XLogP3.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 166671916
4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397526
4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 154959468
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130425194
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130397399
8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130402223
4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 154959406
tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 130397517
4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 138479998
4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]-N-(3,4-difluorophenyl)benzamide
CID 21236808

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (CID 130397394) is 4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is CC(C)(CO)S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is DVFLVKVUQRUDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO4S/c1-17(2,8-23)27(25,26)14-5-9(3-4-11(14)18)16(24)22-10-6-12(19)15(21)13(20)7-10/h3-7,23H,8H2,1-2H3,(H,22,24).
What are the key properties of 4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 421.82 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130397394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).