N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide

C12H18N2O6S — CID 79245918

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](CO)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O6S/c1-8(2)10(7-15)13-21(18,19)12-5-4-9(20-3)6-11(12)14(16)17/h4-6,8,10,13,15H,7H2,1-3H3/t10-/m1/s1
InChIKeyXBQPZPVJHWAKLC-SNVBAGLBSA-N
MW318.35 g/mol
LogP0.90
Rot. Bonds7

About N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 79245918) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID79245918
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](CO)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O6S/c1-8(2)10(7-15)13-21(18,19)12-5-4-9(20-3)6-11(12)14(16)17/h4-6,8,10,13,15H,7H2,1-3H3/t10-/m1/s1
InChIKeyXBQPZPVJHWAKLC-SNVBAGLBSA-N
XLogP0.90
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
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

N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994519
N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43501926
N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 115776367
2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 79245919
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 86931208
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 65193073
4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 51330818
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
CID 96527787
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60713550
N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 104858875

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide (CID 79245918) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H](CO)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is XBQPZPVJHWAKLC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-8(2)10(7-15)13-21(18,19)12-5-4-9(20-3)6-11(12)14(16)17/h4-6,8,10,13,15H,7H2,1-3H3/t10-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 318.35 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 79245918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).