N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide

C17H22ClN3O4S — CID 86709107

IUPACN-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C17H22ClN3O4S/c1-26(22,23)20-17-6-7-24-11-14(17)12-25-16-4-2-13(3-5-16)9-21-10-15(18)8-19-21/h2-5,8,10,14,17,20H,6-7,9,11-12H2,1H3/t14-,17+/m1/s1
InChIKeyAJMAQIABHVLMRW-PBHICJAKSA-N
MW399.90 g/mol
LogP1.92
Rot. Bonds7

About N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide

N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide (PubChem CID 86709107) has the molecular formula C17H22ClN3O4S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide
PubChem CID86709107
Molecular FormulaC17H22ClN3O4S
Molecular Weight399.90 g/mol
Exact Mass399.10
IUPAC NameN-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C17H22ClN3O4S/c1-26(22,23)20-17-6-7-24-11-14(17)12-25-16-4-2-13(3-5-16)9-21-10-15(18)8-19-21/h2-5,8,10,14,17,20H,6-7,9,11-12H2,1H3/t14-,17+/m1/s1
InChIKeyAJMAQIABHVLMRW-PBHICJAKSA-N
XLogP1.92
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide 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 N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide (CID 86709107) is N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(Cn2cc(Cl)cn2)cc1.
What is the InChIKey of N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide?
The InChIKey is AJMAQIABHVLMRW-PBHICJAKSA-N. The full InChI is InChI=1S/C17H22ClN3O4S/c1-26(22,23)20-17-6-7-24-11-14(17)12-25-16-4-2-13(3-5-16)9-21-10-15(18)8-19-21/h2-5,8,10,14,17,20H,6-7,9,11-12H2,1H3/t14-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide?
N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide has a molecular weight of 399.90 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide is sourced from PubChem (CID 86709107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).