N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide

C13H20N2O5S — CID 103858939

IUPACN-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCCC(C)CO
InChIInChI=1S/C13H20N2O5S/c1-10(9-16)5-4-8-14-21(19,20)13-7-3-6-12(11(13)2)15(17)18/h3,6-7,10,14,16H,4-5,8-9H2,1-2H3
InChIKeyDKUFZBCJPKQWKU-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.59
Rot. Bonds8

About N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide

N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 103858939) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
PubChem CID103858939
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCCC(C)CO
InChIInChI=1S/C13H20N2O5S/c1-10(9-16)5-4-8-14-21(19,20)13-7-3-6-12(11(13)2)15(17)18/h3,6-7,10,14,16H,4-5,8-9H2,1-2H3
InChIKeyDKUFZBCJPKQWKU-UHFFFAOYSA-N
XLogP1.59
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
CID 96538006
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
N-(5-hydroxy-4-methylpentyl)naphthalene-1-sulfonamide
CID 103858821
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide (CID 103858939) is N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCCC(C)CO.
What is the InChIKey of N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is DKUFZBCJPKQWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-10(9-16)5-4-8-14-21(19,20)13-7-3-6-12(11(13)2)15(17)18/h3,6-7,10,14,16H,4-5,8-9H2,1-2H3.
What are the key properties of N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide?
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 103858939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).