3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide

C21H24FN5O6S — CID 59793744

IUPAC3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C21H24FN5O6S/c22-18-14-16(34(23,31)32)2-4-20(18)24-5-7-26(8-6-24)21(28)17-13-15(27(29)30)1-3-19(17)25-9-11-33-12-10-25/h1-4,13-14H,5-12H2,(H2,23,31,32)
InChIKeyAUPCHCVCYJSTDJ-UHFFFAOYSA-N
MW493.52 g/mol
LogP1.18
Rot. Bonds5

About 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide

3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide (PubChem CID 59793744) has the molecular formula C21H24FN5O6S and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide
PubChem CID59793744
Molecular FormulaC21H24FN5O6S
Molecular Weight493.52 g/mol
Exact Mass493.14
IUPAC Name3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C21H24FN5O6S/c22-18-14-16(34(23,31)32)2-4-20(18)24-5-7-26(8-6-24)21(28)17-13-15(27(29)30)1-3-19(17)25-9-11-33-12-10-25/h1-4,13-14H,5-12H2,(H2,23,31,32)
InChIKeyAUPCHCVCYJSTDJ-UHFFFAOYSA-N
XLogP1.18
TPSA139.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide (CID 59793744) is 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide?
The InChIKey is AUPCHCVCYJSTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O6S/c22-18-14-16(34(23,31)32)2-4-20(18)24-5-7-26(8-6-24)21(28)17-13-15(27(29)30)1-3-19(17)25-9-11-33-12-10-25/h1-4,13-14H,5-12H2,(H2,23,31,32).
What are the key properties of 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide?
3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide has a molecular weight of 493.52 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 59793744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).