N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide

C17H27N3O4S — CID 110403448

IUPACN-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide
SMILESCC(C)CC(CNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C17H27N3O4S/c1-14(2)11-16(19-9-4-3-5-10-19)13-18-25(23,24)17-8-6-7-15(12-17)20(21)22/h6-8,12,14,16,18H,3-5,9-11,13H2,1-2H3
InChIKeyNZYVKQDZOSFKMK-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.77
Rot. Bonds8

About N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide

N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide (PubChem CID 110403448) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide
PubChem CID110403448
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC NameN-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide
SMILESCC(C)CC(CNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C17H27N3O4S/c1-14(2)11-16(19-9-4-3-5-10-19)13-18-25(23,24)17-8-6-7-15(12-17)20(21)22/h6-8,12,14,16,18H,3-5,9-11,13H2,1-2H3
InChIKeyNZYVKQDZOSFKMK-UHFFFAOYSA-N
XLogP2.77
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.77
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-(4-methyl-2-pyrrolidin-1-ylpentyl)benzenesulfonamide
CID 110403541
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
CID 104626172
4-acetyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)benzenesulfonamide
CID 110403598
1-methyl-N-(4-methyl-2-piperidin-1-ylpentyl)-2-oxo-3H-indole-5-sulfonamide
CID 110403443
3-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)pentyl]benzenesulfonamide
CID 110403737
1-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-oxo-3H-indole-5-sulfonamide
CID 110403585
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 122318438
N-(2-hydroxypentyl)-3-nitrobenzenesulfonamide
CID 104626179
3,4-dichloro-N-(4-methyl-2-morpholin-4-ylpentyl)benzenesulfonamide
CID 110403316
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 18564974
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 122318036
2-hydroxy-3-[(3-nitrophenyl)sulfonylamino]propanamide
CID 106169538

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide (CID 110403448) is N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide is CC(C)CC(CNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide?
The InChIKey is NZYVKQDZOSFKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-14(2)11-16(19-9-4-3-5-10-19)13-18-25(23,24)17-8-6-7-15(12-17)20(21)22/h6-8,12,14,16,18H,3-5,9-11,13H2,1-2H3.
What are the key properties of N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide?
N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide has a molecular weight of 369.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-piperidin-1-ylpentyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110403448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).