7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H23N3O6S — CID 119993806

IUPAC7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCN(C1CCNCC1)S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C16H23N3O6S/c1-2-7-18(12-3-5-17-6-4-12)26(22,23)16-11-15-14(24-8-9-25-15)10-13(16)19(20)21/h10-12,17H,2-9H2,1H3
InChIKeyJXKCOHHJNJLJEH-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.52
Rot. Bonds6

About 7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 119993806) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is 7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound Name7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID119993806
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCN(C1CCNCC1)S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C16H23N3O6S/c1-2-7-18(12-3-5-17-6-4-12)26(22,23)16-11-15-14(24-8-9-25-15)10-13(16)19(20)21/h10-12,17H,2-9H2,1H3
InChIKeyJXKCOHHJNJLJEH-UHFFFAOYSA-N
XLogP1.52
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
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

5-chloro-2-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994172
2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119993938
2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994131
2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994087
4-methoxy-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994139
N-cyclopropyl-5-hydrazinyl-2-nitro-N-propylbenzenesulfonamide
CID 60990037
2-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976314
3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 120709369
5-bromo-2,4-difluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119993959
5-chloro-N-ethyl-4-nitro-N-piperidin-4-ylthiophene-2-sulfonamide
CID 80745692
4-N-piperidin-4-yl-4-N-propylbenzene-1,4-disulfonamide
CID 175760574
2,3-dichloro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 60806599

Frequently Asked Questions

What is the IUPAC name of 7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of 7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 119993806) is 7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for 7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for 7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCCN(C1CCNCC1)S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is JXKCOHHJNJLJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-2-7-18(12-3-5-17-6-4-12)26(22,23)16-11-15-14(24-8-9-25-15)10-13(16)19(20)21/h10-12,17H,2-9H2,1H3.
What are the key properties of 7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 385.44 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 119993806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).