N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide

C12H18N2O6S — CID 115755182

IUPACN-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCCC(CCO)NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O6S/c1-3-9(6-7-15)13-21(18,19)10-4-5-12(20-2)11(8-10)14(16)17/h4-5,8-9,13,15H,3,6-7H2,1-2H3
InChIKeyNYXFIBUCSYWUGK-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.04
Rot. Bonds8

About N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide

N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 115755182) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID115755182
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC NameN-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCCC(CCO)NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O6S/c1-3-9(6-7-15)13-21(18,19)10-4-5-12(20-2)11(8-10)14(16)17/h4-5,8-9,13,15H,3,6-7H2,1-2H3
InChIKeyNYXFIBUCSYWUGK-UHFFFAOYSA-N
XLogP1.04
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115477856
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 43081378
N-[(2R)-1-hydroxybutan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 51697625
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 29269773
N-(1-aminohexan-2-yl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119993030
4-amino-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 104600082
5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 66137956

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide (CID 115755182) is N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide is CCC(CCO)NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is NYXFIBUCSYWUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-3-9(6-7-15)13-21(18,19)10-4-5-12(20-2)11(8-10)14(16)17/h4-5,8-9,13,15H,3,6-7H2,1-2H3.
What are the key properties of N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide?
N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 318.35 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 115755182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).