N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide

C11H16N2O6S — CID 66169697

IUPACN-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide
SMILESCC(O)(CO)CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O6S/c1-11(15,8-14)7-12-20(18,19)6-9-2-4-10(5-3-9)13(16)17/h2-5,12,14-15H,6-8H2,1H3
InChIKeyQKDMIOUXAUMGJQ-UHFFFAOYSA-N
MW304.32 g/mol
LogP-0.24
Rot. Bonds7

About N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide

N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 66169697) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide
PubChem CID66169697
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC NameN-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide
SMILESCC(O)(CO)CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O6S/c1-11(15,8-14)7-12-20(18,19)6-9-2-4-10(5-3-9)13(16)17/h2-5,12,14-15H,6-8H2,1H3
InChIKeyQKDMIOUXAUMGJQ-UHFFFAOYSA-N
XLogP-0.24
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide
CID 90498311
N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 115302833
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide
CID 90498603
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
2-hydroxy-3-[(4-nitrophenyl)methylsulfonylamino]propanamide
CID 107258388
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
CID 61132756
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
CID 52872862
dideuterio-(4-nitrophenyl)methanol
CID 10241023

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide (CID 66169697) is N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide is CC(O)(CO)CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is QKDMIOUXAUMGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-11(15,8-14)7-12-20(18,19)6-9-2-4-10(5-3-9)13(16)17/h2-5,12,14-15H,6-8H2,1H3.
What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide?
N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 304.32 g/mol, XLogP of -0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 66169697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).