N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide

C21H17ClFN3O3S — CID 2331910

IUPACN-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide
SMILESC=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C21H17ClFN3O3S/c1-14(15-9-11-17(23)12-10-15)24-25-21(27)16-5-4-6-18(13-16)30(28,29)26-20-8-3-2-7-19(20)22/h2-13,24,26H,1H2,(H,25,27)
InChIKeyZJUMNNCIQBDPER-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.19
Rot. Bonds7

About N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide

N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide (PubChem CID 2331910) has the molecular formula C21H17ClFN3O3S and a molecular weight of 445.90 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide
PubChem CID2331910
Molecular FormulaC21H17ClFN3O3S
Molecular Weight445.90 g/mol
Exact Mass445.07
IUPAC NameN-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide
SMILESC=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C21H17ClFN3O3S/c1-14(15-9-11-17(23)12-10-15)24-25-21(27)16-5-4-6-18(13-16)30(28,29)26-20-8-3-2-7-19(20)22/h2-13,24,26H,1H2,(H,25,27)
InChIKeyZJUMNNCIQBDPER-UHFFFAOYSA-N
XLogP4.19
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide (CID 2331910) is N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide is C=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1.
What is the InChIKey of N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide?
The InChIKey is ZJUMNNCIQBDPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S/c1-14(15-9-11-17(23)12-10-15)24-25-21(27)16-5-4-6-18(13-16)30(28,29)26-20-8-3-2-7-19(20)22/h2-13,24,26H,1H2,(H,25,27).
What are the key properties of N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide?
N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide has a molecular weight of 445.90 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 2331910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).