2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide

C14H21N3O4S — CID 22772629

IUPAC2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
SMILESCCCN1CCC(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N3O4S/c1-2-9-16-10-7-12(8-11-16)15-22(20,21)14-6-4-3-5-13(14)17(18)19/h3-6,12,15H,2,7-11H2,1H3
InChIKeyVKTHJYBGWCVAJW-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.75
Rot. Bonds6

About 2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide

2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide (PubChem CID 22772629) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
PubChem CID22772629
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
SMILESCCCN1CCC(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N3O4S/c1-2-9-16-10-7-12(8-11-16)15-22(20,21)14-6-4-3-5-13(14)17(18)19/h3-6,12,15H,2,7-11H2,1H3
InChIKeyVKTHJYBGWCVAJW-UHFFFAOYSA-N
XLogP1.75
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.75
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

N-(1-benzylpiperidin-4-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 18197763
2-nitro-N-(thian-4-yl)benzenesulfonamide
CID 70967975
2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide
CID 139050589
4-methylsulfonyl-N-(1-propylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 55538300
2-(aminomethyl)-N-(1-propylpiperidin-4-yl)pyridine-3-sulfonamide
CID 106594162
1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 2902712
3,4-difluoro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772626
N-(1-propylpiperidin-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22772640
2,5-dibromo-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 60664808
2,4-dibromo-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 61059201
5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 61016123
2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide (CID 22772629) is 2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide is CCCN1CCC(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is VKTHJYBGWCVAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-2-9-16-10-7-12(8-11-16)15-22(20,21)14-6-4-3-5-13(14)17(18)19/h3-6,12,15H,2,7-11H2,1H3.
What are the key properties of 2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide?
2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 327.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 22772629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).