N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide

C10H14N2O5S — CID 113492787

IUPACN-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
SMILESCCC(O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O5S/c1-2-9(13)7-11-18(16,17)10-5-3-8(4-6-10)12(14)15/h3-6,9,11,13H,2,7H2,1H3
InChIKeyAMUQUHPITHRBGX-UHFFFAOYSA-N
MW274.30 g/mol
LogP0.64
Rot. Bonds6

About N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide

N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide (PubChem CID 113492787) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
PubChem CID113492787
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC NameN-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
SMILESCCC(O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O5S/c1-2-9(13)7-11-18(16,17)10-5-3-8(4-6-10)12(14)15/h3-6,9,11,13H,2,7H2,1H3
InChIKeyAMUQUHPITHRBGX-UHFFFAOYSA-N
XLogP0.64
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.64
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-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
CID 5233001
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-(2-hydroxypentyl)-3-nitrobenzenesulfonamide
CID 104626179
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
CID 43606335
4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide
CID 125136076
(2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 118334873
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464
N-(4-bromohexyl)-4-nitrobenzenesulfonamide
CID 162408546

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide (CID 113492787) is N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide is CCC(O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide?
The InChIKey is AMUQUHPITHRBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-2-9(13)7-11-18(16,17)10-5-3-8(4-6-10)12(14)15/h3-6,9,11,13H,2,7H2,1H3.
What are the key properties of N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide?
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide has a molecular weight of 274.30 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 113492787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).