N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide

C18H19N3O5S — CID 41470065

IUPACN-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19N3O5S/c22-18(16-8-4-5-9-17(16)21(23)24)20-12-10-14(11-13-20)19-27(25,26)15-6-2-1-3-7-15/h1-9,14,19H,10-13H2
InChIKeyNIDOKZTYJVRSAS-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.18
Rot. Bonds5

About N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide

N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 41470065) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide
PubChem CID41470065
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19N3O5S/c22-18(16-8-4-5-9-17(16)21(23)24)20-12-10-14(11-13-20)19-27(25,26)15-6-2-1-3-7-15/h1-9,14,19H,10-13H2
InChIKeyNIDOKZTYJVRSAS-UHFFFAOYSA-N
XLogP2.18
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.18
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-(2-nitrophenyl)piperidin-4-yl]benzenesulfonamide
CID 26031512
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 90585114
4-bromo-N-[1-(2-fluorobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108563627
4-tert-butyl-N-[1-(2-hydroxybenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108564360
4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
CID 108564334
4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108566649
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 55702827
4-ethyl-N-[1-(2-fluorobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108563623
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
N-[1-(2-cyclobutyloxybenzoyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 86971710
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567195
4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 26031798

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide (CID 41470065) is N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide is O=C(c1ccccc1[N+](=O)[O-])N1CCC(NS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is NIDOKZTYJVRSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c22-18(16-8-4-5-9-17(16)21(23)24)20-12-10-14(11-13-20)19-27(25,26)15-6-2-1-3-7-15/h1-9,14,19H,10-13H2.
What are the key properties of N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide?
N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 389.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 41470065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).