2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide

C11H15ClN2O5S — CID 107317208

IUPAC2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCCCO)c1
InChIInChI=1S/C11H15ClN2O5S/c12-10-5-4-9(14(16)17)8-11(10)20(18,19)13-6-2-1-3-7-15/h4-5,8,13,15H,1-3,6-7H2
InChIKeyTYVUKSRHOPRPJE-UHFFFAOYSA-N
MW322.77 g/mol
LogP1.69
Rot. Bonds8

About 2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide

2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide (PubChem CID 107317208) has the molecular formula C11H15ClN2O5S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
PubChem CID107317208
Molecular FormulaC11H15ClN2O5S
Molecular Weight322.77 g/mol
Exact Mass322.04
IUPAC Name2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCCCO)c1
InChIInChI=1S/C11H15ClN2O5S/c12-10-5-4-9(14(16)17)8-11(10)20(18,19)13-6-2-1-3-7-15/h4-5,8,13,15H,1-3,6-7H2
InChIKeyTYVUKSRHOPRPJE-UHFFFAOYSA-N
XLogP1.69
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.69
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-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 107319404
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207
2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
CID 23152088
2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
CID 106290345
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 64557047

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide (CID 107317208) is 2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCCCO)c1.
What is the InChIKey of 2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide?
The InChIKey is TYVUKSRHOPRPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S/c12-10-5-4-9(14(16)17)8-11(10)20(18,19)13-6-2-1-3-7-15/h4-5,8,13,15H,1-3,6-7H2.
What are the key properties of 2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide?
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide has a molecular weight of 322.77 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 107317208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).