4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide

C18H16F3N3O5S — CID 108566649

IUPAC4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide
SMILESO=C(c1ccc(F)c(F)c1F)N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H16F3N3O5S/c19-15-6-5-14(16(20)17(15)21)18(25)23-9-7-11(8-10-23)22-30(28,29)13-3-1-12(2-4-13)24(26)27/h1-6,11,22H,7-10H2
InChIKeyQIGWKIKHBTYDJE-UHFFFAOYSA-N
MW443.40 g/mol
LogP2.60
Rot. Bonds5

About 4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide

4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 108566649) has the molecular formula C18H16F3N3O5S and a molecular weight of 443.40 g/mol. Its IUPAC name is 4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide
PubChem CID108566649
Molecular FormulaC18H16F3N3O5S
Molecular Weight443.40 g/mol
Exact Mass443.08
IUPAC Name4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide
SMILESO=C(c1ccc(F)c(F)c1F)N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H16F3N3O5S/c19-15-6-5-14(16(20)17(15)21)18(25)23-9-7-11(8-10-23)22-30(28,29)13-3-1-12(2-4-13)24(26)27/h1-6,11,22H,7-10H2
InChIKeyQIGWKIKHBTYDJE-UHFFFAOYSA-N
XLogP2.60
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567239
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108563476
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567195
N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 41470065
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
CID 108564334
4-bromo-N-[1-(2-fluorobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108563627
4-ethyl-N-[1-(2-fluorobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108563623
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 55702827
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 55724450
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
(4-aminopiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119374876

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide (CID 108566649) is 4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide is O=C(c1ccc(F)c(F)c1F)N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is QIGWKIKHBTYDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5S/c19-15-6-5-14(16(20)17(15)21)18(25)23-9-7-11(8-10-23)22-30(28,29)13-3-1-12(2-4-13)24(26)27/h1-6,11,22H,7-10H2.
What are the key properties of 4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide?
4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 443.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 108566649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).