N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide

C16H26N2O3S — CID 97309321

IUPACN-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)CC1CCOCC1)c1ccccc1N
InChIInChI=1S/C16H26N2O3S/c1-12(2)16(14-5-3-4-6-15(14)17)18-22(19,20)11-13-7-9-21-10-8-13/h3-6,12-13,16,18H,7-11,17H2,1-2H3/t16-/m0/s1
InChIKeyVZSWHPRIGPFUPS-INIZCTEOSA-N
MW326.46 g/mol
LogP2.31
Rot. Bonds6

About N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide

N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide (PubChem CID 97309321) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide
PubChem CID97309321
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC NameN-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)CC1CCOCC1)c1ccccc1N
InChIInChI=1S/C16H26N2O3S/c1-12(2)16(14-5-3-4-6-15(14)17)18-22(19,20)11-13-7-9-21-10-8-13/h3-6,12-13,16,18H,7-11,17H2,1-2H3/t16-/m0/s1
InChIKeyVZSWHPRIGPFUPS-INIZCTEOSA-N
XLogP2.31
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide?
The IUPAC name of N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide (CID 97309321) is N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide is CC(C)[C@H](NS(=O)(=O)CC1CCOCC1)c1ccccc1N.
What is the InChIKey of N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide?
The InChIKey is VZSWHPRIGPFUPS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-12(2)16(14-5-3-4-6-15(14)17)18-22(19,20)11-13-7-9-21-10-8-13/h3-6,12-13,16,18H,7-11,17H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide?
N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide has a molecular weight of 326.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-aminophenyl)-2-methylpropyl]-1-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 97309321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).