N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide

C23H21ClFN3O5S2 — CID 2950800

IUPACN'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide
SMILESO=S(=O)(N=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H21ClFN3O5S2/c24-21-11-10-19(16-22(21)35(31,32)28-12-14-33-15-13-28)26-23(17-6-8-18(25)9-7-17)27-34(29,30)20-4-2-1-3-5-20/h1-11,16H,12-15H2,(H,26,27)
InChIKeyJICSCHGTUPEQFP-UHFFFAOYSA-N
MW538.02 g/mol
LogP3.75
Rot. Bonds6

About N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide

N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide (PubChem CID 2950800) has the molecular formula C23H21ClFN3O5S2 and a molecular weight of 538.02 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide
PubChem CID2950800
Molecular FormulaC23H21ClFN3O5S2
Molecular Weight538.02 g/mol
Exact Mass537.06
IUPAC NameN'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide
SMILESO=S(=O)(N=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H21ClFN3O5S2/c24-21-11-10-19(16-22(21)35(31,32)28-12-14-33-15-13-28)26-23(17-6-8-18(25)9-7-17)27-34(29,30)20-4-2-1-3-5-20/h1-11,16H,12-15H2,(H,26,27)
InChIKeyJICSCHGTUPEQFP-UHFFFAOYSA-N
XLogP3.75
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide?
The IUPAC name of N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide (CID 2950800) is N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide?
The canonical SMILES for N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide is O=S(=O)(N=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide?
The InChIKey is JICSCHGTUPEQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O5S2/c24-21-11-10-19(16-22(21)35(31,32)28-12-14-33-15-13-28)26-23(17-6-8-18(25)9-7-17)27-34(29,30)20-4-2-1-3-5-20/h1-11,16H,12-15H2,(H,26,27).
What are the key properties of N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide?
N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide has a molecular weight of 538.02 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-fluorobenzenecarboximidamide is sourced from PubChem (CID 2950800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).