N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide

C12H18N2O5S — CID 79256063

IUPACN-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(CO)C(C)C
InChIInChI=1S/C12H18N2O5S/c1-8(2)10(7-15)13-20(18,19)12-9(3)5-4-6-11(12)14(16)17/h4-6,8,10,13,15H,7H2,1-3H3
InChIKeyQHERYLSUFUMVJR-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.20
Rot. Bonds6

About N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide

N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 79256063) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID79256063
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(CO)C(C)C
InChIInChI=1S/C12H18N2O5S/c1-8(2)10(7-15)13-20(18,19)12-9(3)5-4-6-11(12)14(16)17/h4-6,8,10,13,15H,7H2,1-3H3
InChIKeyQHERYLSUFUMVJR-UHFFFAOYSA-N
XLogP1.20
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.20
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

2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
2-amino-N-(1-hydroxy-3-methylbutan-2-yl)-6-methylbenzenesulfonamide
CID 79247641
(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
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
CID 51946490
2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
CID 62695587
N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 79023963
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide (CID 79256063) is N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(CO)C(C)C.
What is the InChIKey of N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is QHERYLSUFUMVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8(2)10(7-15)13-20(18,19)12-9(3)5-4-6-11(12)14(16)17/h4-6,8,10,13,15H,7H2,1-3H3.
What are the key properties of N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 79256063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).