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

C22H27ClFN3O4S — CID 89495586

IUPAC4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide
SMILESC[C@H](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)/t15-,19?,20?/m1/s1
InChIKeyVAPOVERLXNMGDO-APMMTJHUSA-N
MW483.99 g/mol
LogP3.32
Rot. Bonds8

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

4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide (PubChem CID 89495586) 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-[(2R)-1-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide
PubChem CID89495586
Molecular FormulaC22H27ClFN3O4S
Molecular Weight483.99 g/mol
Exact Mass483.14
IUPAC Name4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide
SMILESC[C@H](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)/t15-,19?,20?/m1/s1
InChIKeyVAPOVERLXNMGDO-APMMTJHUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide?
The IUPAC name of 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide (CID 89495586) is 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide?
The canonical SMILES for 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide is C[C@H](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-[(2R)-1-hydroxypropan-2-yl]benzamide?
The InChIKey is VAPOVERLXNMGDO-APMMTJHUSA-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)/t15-,19?,20?/m1/s1.
What are the key properties of 4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide?
4-[[(6-chloro-3-pyridinyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[(2R)-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-[(2R)-1-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 89495586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).