N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide

C21H24ClFN2O5S — CID 54643542

IUPACN-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
SMILESO=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1cccc(F)c1
InChIInChI=1S/C21H24ClFN2O5S/c22-15-4-7-18(8-5-15)31(28,29)24-11-10-17-6-9-19(20(13-26)30-17)25-21(27)14-2-1-3-16(23)12-14/h1-5,7-8,12,17,19-20,24,26H,6,9-11,13H2,(H,25,27)/t17-,19+,20+/m1/s1
InChIKeyVTPITZMOCDRNKM-HOJAQTOUSA-N
MW470.95 g/mol
LogP2.49
Rot. Bonds8

About N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide

N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide (PubChem CID 54643542) has the molecular formula C21H24ClFN2O5S and a molecular weight of 470.95 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
PubChem CID54643542
Molecular FormulaC21H24ClFN2O5S
Molecular Weight470.95 g/mol
Exact Mass470.11
IUPAC NameN-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
SMILESO=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1cccc(F)c1
InChIInChI=1S/C21H24ClFN2O5S/c22-15-4-7-18(8-5-15)31(28,29)24-11-10-17-6-9-19(20(13-26)30-17)25-21(27)14-2-1-3-16(23)12-14/h1-5,7-8,12,17,19-20,24,26H,6,9-11,13H2,(H,25,27)/t17-,19+,20+/m1/s1
InChIKeyVTPITZMOCDRNKM-HOJAQTOUSA-N
XLogP2.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide?
The IUPAC name of N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide (CID 54643542) is N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide is O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1cccc(F)c1.
What is the InChIKey of N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide?
The InChIKey is VTPITZMOCDRNKM-HOJAQTOUSA-N. The full InChI is InChI=1S/C21H24ClFN2O5S/c22-15-4-7-18(8-5-15)31(28,29)24-11-10-17-6-9-19(20(13-26)30-17)25-21(27)14-2-1-3-16(23)12-14/h1-5,7-8,12,17,19-20,24,26H,6,9-11,13H2,(H,25,27)/t17-,19+,20+/m1/s1.
What are the key properties of N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide?
N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide has a molecular weight of 470.95 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 54643542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).