4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide

C22H27ClFN3O4S — CID 78108379

IUPAC4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide
SMILESCC(CO)NC(=O)c1ccc(CN(C2CCCCC2F)S(=O)(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C22H27ClFN3O4S/c1-15(14-28)26-22(29)17-8-6-16(7-9-17)13-27(20-5-3-2-4-19(20)24)32(30,31)18-10-11-21(23)25-12-18/h6-12,15,19-20,28H,2-5,13-14H2,1H3,(H,26,29)
InChIKeyVAPOVERLXNMGDO-UHFFFAOYSA-N
MW483.99 g/mol
LogP3.32
Rot. Bonds8

About 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide

4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide (PubChem CID 78108379) has the molecular formula C22H27ClFN3O4S and a molecular weight of 483.99 g/mol. Its IUPAC name is 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound Name4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide
PubChem CID78108379
Molecular FormulaC22H27ClFN3O4S
Molecular Weight483.99 g/mol
Exact Mass483.14
IUPAC Name4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide
SMILESCC(CO)NC(=O)c1ccc(CN(C2CCCCC2F)S(=O)(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C22H27ClFN3O4S/c1-15(14-28)26-22(29)17-8-6-16(7-9-17)13-27(20-5-3-2-4-19(20)24)32(30,31)18-10-11-21(23)25-12-18/h6-12,15,19-20,28H,2-5,13-14H2,1H3,(H,26,29)
InChIKeyVAPOVERLXNMGDO-UHFFFAOYSA-N
XLogP3.32
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide?
The IUPAC name of 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide (CID 78108379) is 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide?
The canonical SMILES for 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide is CC(CO)NC(=O)c1ccc(CN(C2CCCCC2F)S(=O)(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide?
The InChIKey is VAPOVERLXNMGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O4S/c1-15(14-28)26-22(29)17-8-6-16(7-9-17)13-27(20-5-3-2-4-19(20)24)32(30,31)18-10-11-21(23)25-12-18/h6-12,15,19-20,28H,2-5,13-14H2,1H3,(H,26,29).
What are the key properties of 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide?
4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide has a molecular weight of 483.99 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 78108379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).