N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide

C15H21BrFNO3S — CID 67197079

IUPACN-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@H]1Oc1ccc(Br)c(F)c1
InChIInChI=1S/C15H21BrFNO3S/c1-10(2)22(19,20)18-14-5-3-4-6-15(14)21-11-7-8-12(16)13(17)9-11/h7-10,14-15,18H,3-6H2,1-2H3/t14-,15+/m0/s1
InChIKeyNRUVLSXRKDVUTH-LSDHHAIUSA-N
MW394.31 g/mol
LogP3.61
Rot. Bonds5

About N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide

N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide (PubChem CID 67197079) has the molecular formula C15H21BrFNO3S and a molecular weight of 394.31 g/mol. Its IUPAC name is N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide
PubChem CID67197079
Molecular FormulaC15H21BrFNO3S
Molecular Weight394.31 g/mol
Exact Mass393.04
IUPAC NameN-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@H]1Oc1ccc(Br)c(F)c1
InChIInChI=1S/C15H21BrFNO3S/c1-10(2)22(19,20)18-14-5-3-4-6-15(14)21-11-7-8-12(16)13(17)9-11/h7-10,14-15,18H,3-6H2,1-2H3/t14-,15+/m0/s1
InChIKeyNRUVLSXRKDVUTH-LSDHHAIUSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide (CID 67197079) is N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CCCC[C@H]1Oc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide?
The InChIKey is NRUVLSXRKDVUTH-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H21BrFNO3S/c1-10(2)22(19,20)18-14-5-3-4-6-15(14)21-11-7-8-12(16)13(17)9-11/h7-10,14-15,18H,3-6H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide?
N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide has a molecular weight of 394.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(4-bromo-3-fluorophenoxy)cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 67197079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).