N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide

C13H18N2O5S — CID 83231807

IUPACN-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NOC2CCCC2)c1C
InChIInChI=1S/C13H18N2O5S/c1-9-7-11(15(16)17)8-13(10(9)2)21(18,19)14-20-12-5-3-4-6-12/h7-8,12,14H,3-6H2,1-2H3
InChIKeyTUHZMMZEBVQIPB-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.36
Rot. Bonds5

About N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide

N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 83231807) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID83231807
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NOC2CCCC2)c1C
InChIInChI=1S/C13H18N2O5S/c1-9-7-11(15(16)17)8-13(10(9)2)21(18,19)14-20-12-5-3-4-6-12/h7-8,12,14H,3-6H2,1-2H3
InChIKeyTUHZMMZEBVQIPB-UHFFFAOYSA-N
XLogP2.36
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 83231807) is N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NOC2CCCC2)c1C.
What is the InChIKey of N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is TUHZMMZEBVQIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-7-11(15(16)17)8-13(10(9)2)21(18,19)14-20-12-5-3-4-6-12/h7-8,12,14H,3-6H2,1-2H3.
What are the key properties of N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 83231807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).