N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide

C14H20N2O5S — CID 125136236

IUPACN-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESC[C@@H]1C[C@@H](CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CCO1
InChIInChI=1S/C14H20N2O5S/c1-11-8-13(6-7-21-11)9-15-22(19,20)10-12-2-4-14(5-3-12)16(17)18/h2-5,11,13,15H,6-10H2,1H3/t11-,13+/m1/s1
InChIKeyMVJIVEURCFPBLF-YPMHNXCESA-N
MW328.39 g/mol
LogP1.83
Rot. Bonds6

About N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide

N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 125136236) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide
PubChem CID125136236
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC NameN-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESC[C@@H]1C[C@@H](CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CCO1
InChIInChI=1S/C14H20N2O5S/c1-11-8-13(6-7-21-11)9-15-22(19,20)10-12-2-4-14(5-3-12)16(17)18/h2-5,11,13,15H,6-10H2,1H3/t11-,13+/m1/s1
InChIKeyMVJIVEURCFPBLF-YPMHNXCESA-N
XLogP1.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide
CID 125136393
N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 97255588
N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide
CID 125137446
N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43419374
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906
3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120552520
2-chloro-N-[(2-methyloxan-4-yl)methyl]benzenesulfonamide
CID 75440507
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
CID 120726600
N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide
CID 97346124
1-[4-(aminomethyl)phenyl]-N-(oxan-4-ylmethyl)methanesulfonamide
CID 63713652
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide (CID 125136236) is N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide is C[C@@H]1C[C@@H](CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CCO1.
What is the InChIKey of N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is MVJIVEURCFPBLF-YPMHNXCESA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-11-8-13(6-7-21-11)9-15-22(19,20)10-12-2-4-14(5-3-12)16(17)18/h2-5,11,13,15H,6-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide?
N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 125136236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).