N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide

C11H16N2O5S — CID 93084012

IUPACN-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-3-9(7-14)12-19(17,18)11-8(2)5-4-6-10(11)13(15)16/h4-6,9,12,14H,3,7H2,1-2H3/t9-/m1/s1
InChIKeyTXWUMMXETGMEHO-SECBINFHSA-N
MW288.32 g/mol
LogP0.95
Rot. Bonds6

About N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide

N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 93084012) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
PubChem CID93084012
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC NameN-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-3-9(7-14)12-19(17,18)11-8(2)5-4-6-10(11)13(15)16/h4-6,9,12,14H,3,7H2,1-2H3/t9-/m1/s1
InChIKeyTXWUMMXETGMEHO-SECBINFHSA-N
XLogP0.95
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.95
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

N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846
N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 80696789
(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 104933741
4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 61244233
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
CID 62695587
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide (CID 93084012) is N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide is CC[C@H](CO)NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is TXWUMMXETGMEHO-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-3-9(7-14)12-19(17,18)11-8(2)5-4-6-10(11)13(15)16/h4-6,9,12,14H,3,7H2,1-2H3/t9-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide?
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 288.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 93084012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).