(NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide

C27H25Cl2N5O3S — CID 155921875

IUPAC(NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide
SMILES[H]/N=C(C(=N\S(=O)(=O)c1ccc(Cl)cc1)/N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)\N1CCOCC1
InChIInChI=1S/C27H25Cl2N5O3S/c28-21-8-6-20(7-9-21)25-24(19-4-2-1-3-5-19)18-34(31-25)27(26(30)33-14-16-37-17-15-33)32-38(35,36)23-12-10-22(29)11-13-23/h1-13,24,30H,14-18H2/b30-26-,32-27+
InChIKeyMRXDUKZBXNBBRN-YNGONTGSSA-N
MW570.50 g/mol
LogP4.89
Rot. Bonds4

About (NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide

(NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide (PubChem CID 155921875) has the molecular formula C27H25Cl2N5O3S and a molecular weight of 570.50 g/mol. Its IUPAC name is (NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide
PubChem CID155921875
Molecular FormulaC27H25Cl2N5O3S
Molecular Weight570.50 g/mol
Exact Mass569.11
IUPAC Name(NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide
SMILES[H]/N=C(C(=N\S(=O)(=O)c1ccc(Cl)cc1)/N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)\N1CCOCC1
InChIInChI=1S/C27H25Cl2N5O3S/c28-21-8-6-20(7-9-21)25-24(19-4-2-1-3-5-19)18-34(31-25)27(26(30)33-14-16-37-17-15-33)32-38(35,36)23-12-10-22(29)11-13-23/h1-13,24,30H,14-18H2/b30-26-,32-27+
InChIKeyMRXDUKZBXNBBRN-YNGONTGSSA-N
XLogP4.89
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.50
LogP ≤ 54.89
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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Related Compounds

5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11225246
5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
CID 165011025
(NZ)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]benzenesulfonamide
CID 58298409
5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127
(2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide
CID 155921874
CID 166135599
CID 166135599
(4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 25107504
(4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 173186579
5-(4-chlorophenyl)-N'-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11213881
(3R)-1-[C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]pyrrolidine-3-sulfonamide
CID 175955127
(4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-(dimethylamino)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23267536
4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide
CID 66791389

Frequently Asked Questions

What is the IUPAC name of (NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide (CID 155921875) is (NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide is [H]/N=C(C(=N\S(=O)(=O)c1ccc(Cl)cc1)/N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)\N1CCOCC1.
What is the InChIKey of (NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide?
The InChIKey is MRXDUKZBXNBBRN-YNGONTGSSA-N. The full InChI is InChI=1S/C27H25Cl2N5O3S/c28-21-8-6-20(7-9-21)25-24(19-4-2-1-3-5-19)18-34(31-25)27(26(30)33-14-16-37-17-15-33)32-38(35,36)23-12-10-22(29)11-13-23/h1-13,24,30H,14-18H2/b30-26-,32-27+.
What are the key properties of (NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide?
(NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide has a molecular weight of 570.50 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide is sourced from PubChem (CID 155921875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).