N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide

C12H18N2O5S — CID 66107138

IUPACN-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-9(5-6-15)8-13-20(18,19)11-4-3-10(2)12(7-11)14(16)17/h3-4,7,9,13,15H,5-6,8H2,1-2H3
InChIKeyITDXBSNQFFTTIP-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.20
Rot. Bonds7

About N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide

N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 66107138) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID66107138
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-9(5-6-15)8-13-20(18,19)11-4-3-10(2)12(7-11)14(16)17/h3-4,7,9,13,15H,5-6,8H2,1-2H3
InChIKeyITDXBSNQFFTTIP-UHFFFAOYSA-N
XLogP1.20
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 66108645
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide (CID 66107138) is N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)CCO)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ITDXBSNQFFTTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-9(5-6-15)8-13-20(18,19)11-4-3-10(2)12(7-11)14(16)17/h3-4,7,9,13,15H,5-6,8H2,1-2H3.
What are the key properties of N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66107138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).