N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide

C12H18N2O5S — CID 104861889

IUPACN-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](C)CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-7-5-8(2)12(10(4)11(7)14(16)17)20(18,19)13-9(3)6-15/h5,9,13,15H,6H2,1-4H3/t9-/m1/s1
InChIKeyWUEMLKXDMOSFKP-SECBINFHSA-N
MW302.35 g/mol
LogP1.18
Rot. Bonds5

About N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide

N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide (PubChem CID 104861889) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide
PubChem CID104861889
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](C)CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-7-5-8(2)12(10(4)11(7)14(16)17)20(18,19)13-9(3)6-15/h5,9,13,15H,6H2,1-4H3/t9-/m1/s1
InChIKeyWUEMLKXDMOSFKP-SECBINFHSA-N
XLogP1.18
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
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

4-fluoro-2,6-dimethyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 107326405
4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethyl-3-nitrobenzenesulfonamide
CID 107856809
3-amino-N-[(2S)-1-hydroxypropan-2-yl]-2,6-dimethylbenzenesulfonamide
CID 93081295
propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate
CID 139246300
methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate
CID 139246292
[2-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-3,5-dimethylphenyl]-oxoazanium
CID 143751190
N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 39086779
N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide
CID 106441772
4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 107326630
5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 107215536
N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide
CID 107326980

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide (CID 104861889) is N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@H](C)CO)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide?
The InChIKey is WUEMLKXDMOSFKP-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-7-5-8(2)12(10(4)11(7)14(16)17)20(18,19)13-9(3)6-15/h5,9,13,15H,6H2,1-4H3/t9-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide?
N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 104861889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).