1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide

C16H24ClNO4S — CID 89036138

IUPAC1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESCC(C)c1ccc(OC[C@H]2COCC[C@H]2NS(=O)(=O)CCl)cc1
InChIInChI=1S/C16H24ClNO4S/c1-12(2)13-3-5-15(6-4-13)22-10-14-9-21-8-7-16(14)18-23(19,20)11-17/h3-6,12,14,16,18H,7-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyKGVQWOCTOWWBIQ-GDBMZVCRSA-N
MW361.89 g/mol
LogP2.71
Rot. Bonds7

About 1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide

1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide (PubChem CID 89036138) has the molecular formula C16H24ClNO4S and a molecular weight of 361.89 g/mol. Its IUPAC name is 1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide
PubChem CID89036138
Molecular FormulaC16H24ClNO4S
Molecular Weight361.89 g/mol
Exact Mass361.11
IUPAC Name1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESCC(C)c1ccc(OC[C@H]2COCC[C@H]2NS(=O)(=O)CCl)cc1
InChIInChI=1S/C16H24ClNO4S/c1-12(2)13-3-5-15(6-4-13)22-10-14-9-21-8-7-16(14)18-23(19,20)11-17/h3-6,12,14,16,18H,7-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyKGVQWOCTOWWBIQ-GDBMZVCRSA-N
XLogP2.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.89
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide (CID 89036138) is 1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide is CC(C)c1ccc(OC[C@H]2COCC[C@H]2NS(=O)(=O)CCl)cc1.
What is the InChIKey of 1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
The InChIKey is KGVQWOCTOWWBIQ-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H24ClNO4S/c1-12(2)13-3-5-15(6-4-13)22-10-14-9-21-8-7-16(14)18-23(19,20)11-17/h3-6,12,14,16,18H,7-11H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of 1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide has a molecular weight of 361.89 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide is sourced from PubChem (CID 89036138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).