N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C15H21N3O6S — CID 120585219

IUPACN-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESNCC(NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C1CCCC1
InChIInChI=1S/C15H21N3O6S/c16-9-11(10-3-1-2-4-10)17-25(21,22)15-8-14-13(23-5-6-24-14)7-12(15)18(19)20/h7-8,10-11,17H,1-6,9,16H2
InChIKeyIHGRKGDIGFDIQE-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.16
Rot. Bonds6

About N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 120585219) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID120585219
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC NameN-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESNCC(NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C1CCCC1
InChIInChI=1S/C15H21N3O6S/c16-9-11(10-3-1-2-4-10)17-25(21,22)15-8-14-13(23-5-6-24-14)7-12(15)18(19)20/h7-8,10-11,17H,1-6,9,16H2
InChIKeyIHGRKGDIGFDIQE-UHFFFAOYSA-N
XLogP1.16
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-amino-1-cyclopentylethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 120585133
N-(2-amino-1-cyclopentylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride
CID 120585220
N-(2-amino-1-cyclopentylethyl)-2-ethyl-5-nitrobenzenesulfonamide
CID 120585203
N-(2-amino-1-cyclohexylethyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119983834
N-(2-amino-1-cyclohexylethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119983831
N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119983591
N-(2-amino-1-cyclopentylethyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86820092
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119986897
N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119983590
1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine
CID 119984350
N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 119989836
N-(2-amino-1-cyclopentylethyl)-2,4,5-trifluorobenzenesulfonamide
CID 120584824

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 120585219) is N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is NCC(NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C1CCCC1.
What is the InChIKey of N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is IHGRKGDIGFDIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c16-9-11(10-3-1-2-4-10)17-25(21,22)15-8-14-13(23-5-6-24-14)7-12(15)18(19)20/h7-8,10-11,17H,1-6,9,16H2.
What are the key properties of N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 371.42 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 120585219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).