2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide

C16H25N3O4S — CID 119994131

IUPAC2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
SMILESCCCN(C1CCNCC1)S(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C16H25N3O4S/c1-4-11-18(14-7-9-17-10-8-14)24(22,23)16-13(3)12(2)5-6-15(16)19(20)21/h5-6,14,17H,4,7-11H2,1-3H3
InChIKeyMTAPVXKXZOOUMO-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.36
Rot. Bonds6

About 2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide

2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide (PubChem CID 119994131) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
PubChem CID119994131
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
SMILESCCCN(C1CCNCC1)S(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C16H25N3O4S/c1-4-11-18(14-7-9-17-10-8-14)24(22,23)16-13(3)12(2)5-6-15(16)19(20)21/h5-6,14,17H,4,7-11H2,1-3H3
InChIKeyMTAPVXKXZOOUMO-UHFFFAOYSA-N
XLogP2.36
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
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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Related Compounds

2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994087
2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119993938
N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119979084
5-chloro-2-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994172
4-methoxy-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994139
7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 119993806
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
4-N-piperidin-4-yl-4-N-propylbenzene-1,4-disulfonamide
CID 175760574
N-[2-methyl-5-[piperidin-4-yl(propyl)sulfamoyl]phenyl]acetamide
CID 119993892
N-[2-methyl-5-[piperidin-4-yl(propyl)sulfamoyl]phenyl]acetamide;hydrochloride
CID 119993891
2,4,6-trimethyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63300552

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
The IUPAC name of 2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide (CID 119994131) is 2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide is CCCN(C1CCNCC1)S(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C.
What is the InChIKey of 2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
The InChIKey is MTAPVXKXZOOUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-4-11-18(14-7-9-17-10-8-14)24(22,23)16-13(3)12(2)5-6-15(16)19(20)21/h5-6,14,17H,4,7-11H2,1-3H3.
What are the key properties of 2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide is sourced from PubChem (CID 119994131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).